N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate

C74H112N4O20 — CID 160954009

IUPACN,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
SMILESC=C(C)C(=O)OCC1CCC(OC(=O)C(C)(C)CC)C(O)C1.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.C=Cc1ccc(COC(=O)C(C)(C)CC)cc1.CCC(C)C(=O)N(CCC#N)CCC#N.CCC(C)C(=O)O.CCC(C)C(=O)OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H28O5.C15H20O2.C13H21NO6.C13H16O4.C11H17N3O.C5H10O2/c1-6-17(4,5)16(20)22-14-8-7-12(9-13(14)18)10-21-15(19)11(2)3;1-5-12-7-9-13(10-8-12)11-17-14(16)15(3,4)6-2;1-4-10(3)12(16)19-8-9-20-13(17)14-6-7-18-11(15)5-2;1-3-9(2)13(16)17-8-10-4-6-11(7-5-10)12(14)15;1-3-10(2)11(15)14(8-4-6-12)9-5-7-13;1-3-4(2)5(6)7/h12-14,18H,2,6-10H2,1,3-5H3;5,7-10H,1,6,11H2,2-4H3;5,10H,2,4,6-9H2,1,3H3,(H,14,17);4-7,9H,3,8H2,1-2H3,(H,14,15);10H,3-5,8-9H2,1-2H3;4H,3H2,1-2H3,(H,6,7)
InChIKeySWDGWCDXPHMUKM-UHFFFAOYSA-N
MW1377.72 g/mol
LogP12.73
Rot. Bonds33

About N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate

N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate (PubChem CID 160954009) has the molecular formula C74H112N4O20 and a molecular weight of 1377.72 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
PubChem CID160954009
Molecular FormulaC74H112N4O20
Molecular Weight1377.72 g/mol
Exact Mass1376.79
IUPAC NameN,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
SMILESC=C(C)C(=O)OCC1CCC(OC(=O)C(C)(C)CC)C(O)C1.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.C=Cc1ccc(COC(=O)C(C)(C)CC)cc1.CCC(C)C(=O)N(CCC#N)CCC#N.CCC(C)C(=O)O.CCC(C)C(=O)OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H28O5.C15H20O2.C13H21NO6.C13H16O4.C11H17N3O.C5H10O2/c1-6-17(4,5)16(20)22-14-8-7-12(9-13(14)18)10-21-15(19)11(2)3;1-5-12-7-9-13(10-8-12)11-17-14(16)15(3,4)6-2;1-4-10(3)12(16)19-8-9-20-13(17)14-6-7-18-11(15)5-2;1-3-9(2)13(16)17-8-10-4-6-11(7-5-10)12(14)15;1-3-10(2)11(15)14(8-4-6-12)9-5-7-13;1-3-4(2)5(6)7/h12-14,18H,2,6-10H2,1,3-5H3;5,7-10H,1,6,11H2,2-4H3;5,10H,2,4,6-9H2,1,3H3,(H,14,17);4-7,9H,3,8H2,1-2H3,(H,14,15);10H,3-5,8-9H2,1-2H3;4H,3H2,1-2H3,(H,6,7)
InChIKeySWDGWCDXPHMUKM-UHFFFAOYSA-N
XLogP12.73
TPSA358.85 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.72
LogP ≤ 512.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-N-[2-(2-methylprop-2-enoylamino)ethyl]butanamide;(4-ethenylphenyl)methyl 2-methylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methylbutanoate;[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylbutanoate;2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
CID 158658056
2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
CID 160682884
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 158293051
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 161202218
2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate)
CID 158015209
2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
CID 123700483
2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
CID 159306166
(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 20764938
2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
4-(2-methylbutanoyloxymethyl)benzoic acid
CID 59266761
(2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid
CID 159374212
N,N-bis[2-(2-bromo-2-methylpropyl)peroxyethyl]-2-methylprop-2-enamide;2,3-bis[(2-bromo-2-methylpropyl)peroxy]propyl 2-methylprop-2-enoate;4-[(2-bromo-2-methylpropanoyl)amino]butyl 2-methylprop-2-enoate;2-[(2-bromo-2-methylpropanoyl)amino]ethyl 2-methylprop-2-enoate;N-[2-(2-bromo-2-methylpropyl)peroxyethyl]-2-methylprop-2-enamide;[3-(2-bromo-2-methylpropyl)peroxy-2-hydroxypropyl] 2-methylprop-2-enoate;[4-[(2-bromo-2-methylpropyl)peroxymethyl]-2-hydroxycyclohexyl] 2-methylprop-2-enoate;2-prop-2-enoyloxyethyl 2-bromo-2-methylpropanoate
CID 158437317

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate (CID 160954009) is N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate is C=C(C)C(=O)OCC1CCC(OC(=O)C(C)(C)CC)C(O)C1.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.C=Cc1ccc(COC(=O)C(C)(C)CC)cc1.CCC(C)C(=O)N(CCC#N)CCC#N.CCC(C)C(=O)O.CCC(C)C(=O)OCc1ccc(C(=O)O)cc1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate?
The InChIKey is SWDGWCDXPHMUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5.C15H20O2.C13H21NO6.C13H16O4.C11H17N3O.C5H10O2/c1-6-17(4,5)16(20)22-14-8-7-12(9-13(14)18)10-21-15(19)11(2)3;1-5-12-7-9-13(10-8-12)11-17-14(16)15(3,4)6-2;1-4-10(3)12(16)19-8-9-20-13(17)14-6-7-18-11(15)5-2;1-3-9(2)13(16)17-8-10-4-6-11(7-5-10)12(14)15;1-3-10(2)11(15)14(8-4-6-12)9-5-7-13;1-3-4(2)5(6)7/h12-14,18H,2,6-10H2,1,3-5H3;5,7-10H,1,6,11H2,2-4H3;5,10H,2,4,6-9H2,1,3H3,(H,14,17);4-7,9H,3,8H2,1-2H3,(H,14,15);10H,3-5,8-9H2,1-2H3;4H,3H2,1-2H3,(H,6,7).
What are the key properties of N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate?
N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate has a molecular weight of 1377.72 g/mol, XLogP of 12.73, 33 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate is sourced from PubChem (CID 160954009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).