butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine

C162H303N21O22 — CID 161275109

IUPACbutan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine
SMILESCCCCN1CCCCC1.CCCCN1CCOCC1.CCCCO.CCCCOC(C)=O.CCCCc1c[nH]c2ccccc12.CCCN(C)C.CCCN(C)CCO.CCCN(C)CCOC(C)=O.CCCN(CCOC(C)=O)C(=O)OC(C)(C)C.CCCN1CCCC1.CCCN1CCCCC1.CCCN1CCN(C)CC1.CCCN1CCOCC1.CCCNC(C)=O.CCCNCCO.CCCO.CCCOC(C)=O.CCCOc1ccc([N+](=O)[O-])cc1.CCCc1c[nH]c2ccccc12.CCCn1c([N+](=O)[O-])cnc1C.CCc1c[nH]c2ccccc12.CCc1cccnc1
InChIInChI=1S/C12H23NO4.C12H15N.C11H13N.C10H11N.C9H11NO3.C9H19N.C8H18N2.C8H17NO2.C8H17NO.C8H17N.C7H11N3O2.C7H15NO.C7H9N.C7H15N.C6H15NO.C6H12O2.C5H11NO.C5H13NO.C5H13N.C5H10O2.C4H10O.C3H8O/c1-6-7-13(8-9-16-10(2)14)11(15)17-12(3,4)5;1-2-3-6-10-9-13-12-8-5-4-7-11(10)12;1-2-5-9-8-12-11-7-4-3-6-10(9)11;1-2-8-7-11-10-6-4-3-5-9(8)10;1-2-7-13-9-5-3-8(4-6-9)10(11)12;1-2-3-7-10-8-5-4-6-9-10;1-3-4-10-7-5-9(2)6-8-10;1-4-5-9(3)6-7-11-8(2)10;1-2-3-4-9-5-7-10-8-6-9;1-2-6-9-7-4-3-5-8-9;1-3-4-9-6(2)8-5-7(9)10(11)12;1-2-3-8-4-6-9-7-5-8;1-2-7-4-3-5-8-6-7;1-2-5-8-6-3-4-7-8;1-3-4-7(2)5-6-8;1-3-4-5-8-6(2)7;1-3-4-6-5(2)7;1-2-3-6-4-5-7;1-4-5-6(2)3;1-3-4-7-5(2)6;1-2-3-4-5;1-2-3-4/h6-9H2,1-5H3;4-5,7-9,13H,2-3,6H2,1H3;3-4,6-8,12H,2,5H2,1H3;3-7,11H,2H2,1H3;3-6H,2,7H2,1H3;2-9H2,1H3;3-8H2,1-2H3;4-7H2,1-3H3;2-8H2,1H3;2-8H2,1H3;5H,3-4H2,1-2H3;2-7H2,1H3;3-6H,2H2,1H3;2-7H2,1H3;8H,3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3,(H,6,7);6-7H,2-5H2,1H3;4-5H2,1-3H3;3-4H2,1-2H3;5H,2-4H2,1H3;4H,2-3H2,1H3
InChIKeyVEIKMSIMOPNRNF-UHFFFAOYSA-N
MW2897.33 g/mol
LogP31.39
Rot. Bonds58

About butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine

butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine (PubChem CID 161275109) has the molecular formula C162H303N21O22 and a molecular weight of 2897.33 g/mol. Its IUPAC name is butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine.

Molecular Properties

Compound Namebutan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine
PubChem CID161275109
Molecular FormulaC162H303N21O22
Molecular Weight2897.33 g/mol
Exact Mass2895.32
IUPAC Namebutan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine
SMILESCCCCN1CCCCC1.CCCCN1CCOCC1.CCCCO.CCCCOC(C)=O.CCCCc1c[nH]c2ccccc12.CCCN(C)C.CCCN(C)CCO.CCCN(C)CCOC(C)=O.CCCN(CCOC(C)=O)C(=O)OC(C)(C)C.CCCN1CCCC1.CCCN1CCCCC1.CCCN1CCN(C)CC1.CCCN1CCOCC1.CCCNC(C)=O.CCCNCCO.CCCO.CCCOC(C)=O.CCCOc1ccc([N+](=O)[O-])cc1.CCCc1c[nH]c2ccccc12.CCCn1c([N+](=O)[O-])cnc1C.CCc1c[nH]c2ccccc12.CCc1cccnc1
InChIInChI=1S/C12H23NO4.C12H15N.C11H13N.C10H11N.C9H11NO3.C9H19N.C8H18N2.C8H17NO2.C8H17NO.C8H17N.C7H11N3O2.C7H15NO.C7H9N.C7H15N.C6H15NO.C6H12O2.C5H11NO.C5H13NO.C5H13N.C5H10O2.C4H10O.C3H8O/c1-6-7-13(8-9-16-10(2)14)11(15)17-12(3,4)5;1-2-3-6-10-9-13-12-8-5-4-7-11(10)12;1-2-5-9-8-12-11-7-4-3-6-10(9)11;1-2-8-7-11-10-6-4-3-5-9(8)10;1-2-7-13-9-5-3-8(4-6-9)10(11)12;1-2-3-7-10-8-5-4-6-9-10;1-3-4-10-7-5-9(2)6-8-10;1-4-5-9(3)6-7-11-8(2)10;1-2-3-4-9-5-7-10-8-6-9;1-2-6-9-7-4-3-5-8-9;1-3-4-9-6(2)8-5-7(9)10(11)12;1-2-3-8-4-6-9-7-5-8;1-2-7-4-3-5-8-6-7;1-2-5-8-6-3-4-7-8;1-3-4-7(2)5-6-8;1-3-4-5-8-6(2)7;1-3-4-6-5(2)7;1-2-3-6-4-5-7;1-4-5-6(2)3;1-3-4-7-5(2)6;1-2-3-4-5;1-2-3-4/h6-9H2,1-5H3;4-5,7-9,13H,2-3,6H2,1H3;3-4,6-8,12H,2,5H2,1H3;3-7,11H,2H2,1H3;3-6H,2,7H2,1H3;2-9H2,1H3;3-8H2,1-2H3;4-7H2,1-3H3;2-8H2,1H3;2-8H2,1H3;5H,3-4H2,1-2H3;2-7H2,1H3;3-6H,2H2,1H3;2-7H2,1H3;8H,3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3,(H,6,7);6-7H,2-5H2,1H3;4-5H2,1-3H3;3-4H2,1-2H3;5H,2-4H2,1H3;4H,2-3H2,1H3
InChIKeyVEIKMSIMOPNRNF-UHFFFAOYSA-N
XLogP31.39
TPSA481.24 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds58
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002897.33
LogP ≤ 531.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine?
The IUPAC name of butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine (CID 161275109) is butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine.
What is the SMILES notation for butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine?
The canonical SMILES for butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine is CCCCN1CCCCC1.CCCCN1CCOCC1.CCCCO.CCCCOC(C)=O.CCCCc1c[nH]c2ccccc12.CCCN(C)C.CCCN(C)CCO.CCCN(C)CCOC(C)=O.CCCN(CCOC(C)=O)C(=O)OC(C)(C)C.CCCN1CCCC1.CCCN1CCCCC1.CCCN1CCN(C)CC1.CCCN1CCOCC1.CCCNC(C)=O.CCCNCCO.CCCO.CCCOC(C)=O.CCCOc1ccc([N+](=O)[O-])cc1.CCCc1c[nH]c2ccccc12.CCCn1c([N+](=O)[O-])cnc1C.CCc1c[nH]c2ccccc12.CCc1cccnc1.
What is the InChIKey of butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine?
The InChIKey is VEIKMSIMOPNRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4.C12H15N.C11H13N.C10H11N.C9H11NO3.C9H19N.C8H18N2.C8H17NO2.C8H17NO.C8H17N.C7H11N3O2.C7H15NO.C7H9N.C7H15N.C6H15NO.C6H12O2.C5H11NO.C5H13NO.C5H13N.C5H10O2.C4H10O.C3H8O/c1-6-7-13(8-9-16-10(2)14)11(15)17-12(3,4)5;1-2-3-6-10-9-13-12-8-5-4-7-11(10)12;1-2-5-9-8-12-11-7-4-3-6-10(9)11;1-2-8-7-11-10-6-4-3-5-9(8)10;1-2-7-13-9-5-3-8(4-6-9)10(11)12;1-2-3-7-10-8-5-4-6-9-10;1-3-4-10-7-5-9(2)6-8-10;1-4-5-9(3)6-7-11-8(2)10;1-2-3-4-9-5-7-10-8-6-9;1-2-6-9-7-4-3-5-8-9;1-3-4-9-6(2)8-5-7(9)10(11)12;1-2-3-8-4-6-9-7-5-8;1-2-7-4-3-5-8-6-7;1-2-5-8-6-3-4-7-8;1-3-4-7(2)5-6-8;1-3-4-5-8-6(2)7;1-3-4-6-5(2)7;1-2-3-6-4-5-7;1-4-5-6(2)3;1-3-4-7-5(2)6;1-2-3-4-5;1-2-3-4/h6-9H2,1-5H3;4-5,7-9,13H,2-3,6H2,1H3;3-4,6-8,12H,2,5H2,1H3;3-7,11H,2H2,1H3;3-6H,2,7H2,1H3;2-9H2,1H3;3-8H2,1-2H3;4-7H2,1-3H3;2-8H2,1H3;2-8H2,1H3;5H,3-4H2,1-2H3;2-7H2,1H3;3-6H,2H2,1H3;2-7H2,1H3;8H,3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3,(H,6,7);6-7H,2-5H2,1H3;4-5H2,1-3H3;3-4H2,1-2H3;5H,2-4H2,1H3;4H,2-3H2,1H3.
What are the key properties of butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine?
butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine has a molecular weight of 2897.33 g/mol, XLogP of 31.39, 58 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;butyl acetate;3-butyl-1H-indole;4-butylmorpholine;1-butylpiperidine;N,N-dimethylpropan-1-amine;3-ethyl-1H-indole;3-ethylpyridine;2-methyl-5-nitro-1-propylimidazole;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl acetate;2-[methyl(propyl)amino]ethanol;2-[methyl(propyl)amino]ethyl acetate;1-methyl-4-propylpiperazine;1-nitro-4-propoxybenzene;propan-1-ol;N-propylacetamide;propyl acetate;2-(propylamino)ethanol;3-propyl-1H-indole;4-propylmorpholine;1-propylpiperidine;1-propylpyrrolidine is sourced from PubChem (CID 161275109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).