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

C25H32N2O4 — CID 93150817

IUPAC(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C)C[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H32N2O4/c1-5-6-13-26-24(28)22-16-27(25(29)19-10-8-7-9-17(19)2)15-21(22)20-14-18(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+/m0/s1
InChIKeyKXTOKKXVBFLFCD-FCHUYYIVSA-N
MW424.54 g/mol
LogP3.78
Rot. Bonds8

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

(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide (PubChem CID 93150817) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
PubChem CID93150817
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C)C[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H32N2O4/c1-5-6-13-26-24(28)22-16-27(25(29)19-10-8-7-9-17(19)2)15-21(22)20-14-18(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+/m0/s1
InChIKeyKXTOKKXVBFLFCD-FCHUYYIVSA-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

4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 42680798
(3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150647
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150504
(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150796
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 93150688
(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150722
(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150775
1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680840
(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
4-(2,5-dimethoxyphenyl)-1-N-ethyl-3-N-propylpyrrolidine-1,3-dicarboxamide
CID 42680911
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150493

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide (CID 93150817) is (3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide is CCCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C)C[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is KXTOKKXVBFLFCD-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-6-13-26-24(28)22-16-27(25(29)19-10-8-7-9-17(19)2)15-21(22)20-14-18(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+/m0/s1.
What are the key properties of (3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-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 (3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).