1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

C24H31N3O2 — CID 7542919

IUPAC1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCCCN(Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C24H31N3O2/c1-4-5-13-26(16-20-9-7-6-8-10-20)24(29)25-21-15-23(28)27(17-21)22-12-11-18(2)19(3)14-22/h6-12,14,21H,4-5,13,15-17H2,1-3H3,(H,25,29)/t21-/m0/s1
InChIKeyKUQJFAJSXPYEOD-NRFANRHFSA-N
MW393.53 g/mol
LogP4.42
Rot. Bonds7

About 1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7542919) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7542919
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCCCN(Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C24H31N3O2/c1-4-5-13-26(16-20-9-7-6-8-10-20)24(29)25-21-15-23(28)27(17-21)22-12-11-18(2)19(3)14-22/h6-12,14,21H,4-5,13,15-17H2,1-3H3,(H,25,29)/t21-/m0/s1
InChIKeyKUQJFAJSXPYEOD-NRFANRHFSA-N
XLogP4.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea 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

1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546791
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 43969590
1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543894
1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969513
1,1-dibenzyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969207
1-benzyl-1-(2-hydroxyethyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 18564047
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-phenylpropanamide
CID 7255110
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
CID 7545625
1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
CID 7215846
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385
1-benzyl-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-ethylurea
CID 7545609

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7542919) is 1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is CCCCN(Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1.
What is the InChIKey of 1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is KUQJFAJSXPYEOD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-4-5-13-26(16-20-9-7-6-8-10-20)24(29)25-21-15-23(28)27(17-21)22-12-11-18(2)19(3)14-22/h6-12,14,21H,4-5,13,15-17H2,1-3H3,(H,25,29)/t21-/m0/s1.
What are the key properties of 1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 393.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7542919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).