1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid

C144H178BrN17O19 — CID 162023961

IUPAC1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid
SMILESCC(C)(C)OC(=O)CC(Nc1ccc(CCCCN(C(=O)OC(C)(C)C)c2ccccn2)cc1)c1ccccc1.CC(C)(C)OC(=O)N(CCCCc1ccc(/N=C/c2ccccc2)cc1)c1ccccn1.CC(C)(C)OC(=O)N(CCCCc1ccc(N)cc1)c1ccccn1.CC(C)(C)OC(=O)N(CCCCc1ccc([N+](=O)[O-])cc1)c1ccccn1.O=C(O)CC(Nc1ccc(CCCCNc2ccccn2)cc1)c1ccccc1.O=[N+]([O-])c1ccc(CCCCBr)cc1.O=[N+]([O-])c1ccc(CCCCO)cc1
InChIInChI=1S/C33H43N3O4.C27H31N3O2.C24H27N3O2.C20H25N3O4.C20H27N3O2.C10H12BrNO2.C10H13NO3/c1-32(2,3)39-30(37)24-28(26-15-8-7-9-16-26)35-27-20-18-25(19-21-27)14-11-13-23-36(29-17-10-12-22-34-29)31(38)40-33(4,5)6;1-27(2,3)32-26(31)30(25-14-7-9-19-28-25)20-10-8-11-22-15-17-24(18-16-22)29-21-23-12-5-4-6-13-23;28-24(29)18-22(20-9-2-1-3-10-20)27-21-14-12-19(13-15-21)8-4-6-16-25-23-11-5-7-17-26-23;1-20(2,3)27-19(24)22(18-9-4-6-14-21-18)15-7-5-8-16-10-12-17(13-11-16)23(25)26;1-20(2,3)25-19(24)23(18-9-4-6-14-22-18)15-7-5-8-16-10-12-17(21)13-11-16;11-8-2-1-3-9-4-6-10(7-5-9)12(13)14;12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h7-10,12,15-22,28,35H,11,13-14,23-24H2,1-6H3;4-7,9,12-19,21H,8,10-11,20H2,1-3H3;1-3,5,7,9-15,17,22,27H,4,6,8,16,18H2,(H,25,26)(H,28,29);4,6,9-14H,5,7-8,15H2,1-3H3;4,6,9-14H,5,7-8,15,21H2,1-3H3;4-7H,1-3,8H2;4-7,12H,1-3,8H2/b;29-21+;;;;;
InChIKeyYVCSQXLYKNWSPQ-YPHJIRNHSA-N
MW2531.01 g/mol
LogP33.88
Rot. Bonds53

About 1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid

1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid (PubChem CID 162023961) has the molecular formula C144H178BrN17O19 and a molecular weight of 2531.01 g/mol. Its IUPAC name is 1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid.

Molecular Properties

Compound Name1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid
PubChem CID162023961
Molecular FormulaC144H178BrN17O19
Molecular Weight2531.01 g/mol
Exact Mass2528.27
IUPAC Name1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid
SMILESCC(C)(C)OC(=O)CC(Nc1ccc(CCCCN(C(=O)OC(C)(C)C)c2ccccn2)cc1)c1ccccc1.CC(C)(C)OC(=O)N(CCCCc1ccc(/N=C/c2ccccc2)cc1)c1ccccn1.CC(C)(C)OC(=O)N(CCCCc1ccc(N)cc1)c1ccccn1.CC(C)(C)OC(=O)N(CCCCc1ccc([N+](=O)[O-])cc1)c1ccccn1.O=C(O)CC(Nc1ccc(CCCCNc2ccccn2)cc1)c1ccccc1.O=[N+]([O-])c1ccc(CCCCBr)cc1.O=[N+]([O-])c1ccc(CCCCO)cc1
InChIInChI=1S/C33H43N3O4.C27H31N3O2.C24H27N3O2.C20H25N3O4.C20H27N3O2.C10H12BrNO2.C10H13NO3/c1-32(2,3)39-30(37)24-28(26-15-8-7-9-16-26)35-27-20-18-25(19-21-27)14-11-13-23-36(29-17-10-12-22-34-29)31(38)40-33(4,5)6;1-27(2,3)32-26(31)30(25-14-7-9-19-28-25)20-10-8-11-22-15-17-24(18-16-22)29-21-23-12-5-4-6-13-23;28-24(29)18-22(20-9-2-1-3-10-20)27-21-14-12-19(13-15-21)8-4-6-16-25-23-11-5-7-17-26-23;1-20(2,3)27-19(24)22(18-9-4-6-14-21-18)15-7-5-8-16-10-12-17(13-11-16)23(25)26;1-20(2,3)25-19(24)23(18-9-4-6-14-22-18)15-7-5-8-16-10-12-17(21)13-11-16;11-8-2-1-3-9-4-6-10(7-5-9)12(13)14;12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h7-10,12,15-22,28,35H,11,13-14,23-24H2,1-6H3;4-7,9,12-19,21H,8,10-11,20H2,1-3H3;1-3,5,7,9-15,17,22,27H,4,6,8,16,18H2,(H,25,26)(H,28,29);4,6,9-14H,5,7-8,15H2,1-3H3;4,6,9-14H,5,7-8,15,21H2,1-3H3;4-7H,1-3,8H2;4-7,12H,1-3,8H2/b;29-21+;;;;;
InChIKeyYVCSQXLYKNWSPQ-YPHJIRNHSA-N
XLogP33.88
TPSA470.33 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds53
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002531.01
LogP ≤ 533.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid?
The IUPAC name of 1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid (CID 162023961) is 1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid.
What is the SMILES notation for 1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid?
The canonical SMILES for 1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid is CC(C)(C)OC(=O)CC(Nc1ccc(CCCCN(C(=O)OC(C)(C)C)c2ccccn2)cc1)c1ccccc1.CC(C)(C)OC(=O)N(CCCCc1ccc(/N=C/c2ccccc2)cc1)c1ccccn1.CC(C)(C)OC(=O)N(CCCCc1ccc(N)cc1)c1ccccn1.CC(C)(C)OC(=O)N(CCCCc1ccc([N+](=O)[O-])cc1)c1ccccn1.O=C(O)CC(Nc1ccc(CCCCNc2ccccn2)cc1)c1ccccc1.O=[N+]([O-])c1ccc(CCCCBr)cc1.O=[N+]([O-])c1ccc(CCCCO)cc1.
What is the InChIKey of 1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid?
The InChIKey is YVCSQXLYKNWSPQ-YPHJIRNHSA-N. The full InChI is InChI=1S/C33H43N3O4.C27H31N3O2.C24H27N3O2.C20H25N3O4.C20H27N3O2.C10H12BrNO2.C10H13NO3/c1-32(2,3)39-30(37)24-28(26-15-8-7-9-16-26)35-27-20-18-25(19-21-27)14-11-13-23-36(29-17-10-12-22-34-29)31(38)40-33(4,5)6;1-27(2,3)32-26(31)30(25-14-7-9-19-28-25)20-10-8-11-22-15-17-24(18-16-22)29-21-23-12-5-4-6-13-23;28-24(29)18-22(20-9-2-1-3-10-20)27-21-14-12-19(13-15-21)8-4-6-16-25-23-11-5-7-17-26-23;1-20(2,3)27-19(24)22(18-9-4-6-14-21-18)15-7-5-8-16-10-12-17(13-11-16)23(25)26;1-20(2,3)25-19(24)23(18-9-4-6-14-22-18)15-7-5-8-16-10-12-17(21)13-11-16;11-8-2-1-3-9-4-6-10(7-5-9)12(13)14;12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h7-10,12,15-22,28,35H,11,13-14,23-24H2,1-6H3;4-7,9,12-19,21H,8,10-11,20H2,1-3H3;1-3,5,7,9-15,17,22,27H,4,6,8,16,18H2,(H,25,26)(H,28,29);4,6,9-14H,5,7-8,15H2,1-3H3;4,6,9-14H,5,7-8,15,21H2,1-3H3;4-7H,1-3,8H2;4-7,12H,1-3,8H2/b;29-21+;;;;;.
What are the key properties of 1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid?
1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid has a molecular weight of 2531.01 g/mol, XLogP of 33.88, 53 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-4-nitrobenzene;tert-butyl N-[4-(4-aminophenyl)butyl]-N-pyridin-2-ylcarbamate;tert-butyl N-[4-[4-(benzylideneamino)phenyl]butyl]-N-pyridin-2-ylcarbamate;tert-butyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]anilino]-3-phenylpropanoate;tert-butyl N-[4-(4-nitrophenyl)butyl]-N-pyridin-2-ylcarbamate;4-(4-nitrophenyl)butan-1-ol;3-phenyl-3-[4-[4-(pyridin-2-ylamino)butyl]anilino]propanoic acid is sourced from PubChem (CID 162023961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).