N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide

C25H32N2O4 — CID 42681174

IUPACN-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C2CN(C(=O)CC(C)C)CC2C(=O)NCc2ccccc2)c1OC
InChIInChI=1S/C25H32N2O4/c1-17(2)13-23(28)27-15-20(19-11-8-12-22(30-3)24(19)31-4)21(16-27)25(29)26-14-18-9-6-5-7-10-18/h5-12,17,20-21H,13-16H2,1-4H3,(H,26,29)
InChIKeyDHTCOFFEHGYBLW-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.61
Rot. Bonds8

About N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide

N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide (PubChem CID 42681174) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
PubChem CID42681174
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC NameN-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C2CN(C(=O)CC(C)C)CC2C(=O)NCc2ccccc2)c1OC
InChIInChI=1S/C25H32N2O4/c1-17(2)13-23(28)27-15-20(19-11-8-12-22(30-3)24(19)31-4)21(16-27)25(29)26-14-18-9-6-5-7-10-18/h5-12,17,20-21H,13-16H2,1-4H3,(H,26,29)
InChIKeyDHTCOFFEHGYBLW-UHFFFAOYSA-N
XLogP3.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93152418
(3R,4S)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152232
(3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152235
(3S,4S)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152283
4-(2-methoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42828340
(3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 93152841
4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 71956003
4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681441
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 93152275
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 97479169
(3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152281
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152152

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide (CID 42681174) is N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide is COc1cccc(C2CN(C(=O)CC(C)C)CC2C(=O)NCc2ccccc2)c1OC.
What is the InChIKey of N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The InChIKey is DHTCOFFEHGYBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17(2)13-23(28)27-15-20(19-11-8-12-22(30-3)24(19)31-4)21(16-27)25(29)26-14-18-9-6-5-7-10-18/h5-12,17,20-21H,13-16H2,1-4H3,(H,26,29).
What are the key properties of N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42681174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).