(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide

C25H32N2O4 — CID 93150796

IUPAC(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CN(C(=O)c2ccc(C)cc2)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H32N2O4/c1-5-6-13-26-24(28)22-16-27(25(29)18-9-7-17(2)8-10-18)15-21(22)20-14-19(30-3)11-12-23(20)31-4/h7-12,14,21-22H,5-6,13,15-16H2,1-4H3,(H,26,28)/t21-,22+/m1/s1
InChIKeyPPHPAXOAAJMJEU-YADHBBJMSA-N
MW424.54 g/mol
LogP3.78
Rot. Bonds8

About (3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide

(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide (PubChem CID 93150796) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
PubChem CID93150796
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CN(C(=O)c2ccc(C)cc2)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H32N2O4/c1-5-6-13-26-24(28)22-16-27(25(29)18-9-7-17(2)8-10-18)15-21(22)20-14-19(30-3)11-12-23(20)31-4/h7-12,14,21-22H,5-6,13,15-16H2,1-4H3,(H,26,28)/t21-,22+/m1/s1
InChIKeyPPHPAXOAAJMJEU-YADHBBJMSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150775
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93150626
4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680777
1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680840
(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150817
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93153767
N-cyclopropyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 42826669
4-(2,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681965
4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 42680798
4-(2,5-dimethoxyphenyl)-1-N-ethyl-3-N-propylpyrrolidine-1,3-dicarboxamide
CID 42680911
4-(2,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681626
1-(1,3-benzodioxole-5-carbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 46144728

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide (CID 93150796) is (3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide is CCCCNC(=O)[C@H]1CN(C(=O)c2ccc(C)cc2)C[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is PPHPAXOAAJMJEU-YADHBBJMSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-6-13-26-24(28)22-16-27(25(29)18-9-7-17(2)8-10-18)15-21(22)20-14-19(30-3)11-12-23(20)31-4/h7-12,14,21-22H,5-6,13,15-16H2,1-4H3,(H,26,28)/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).