1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C23H29N3O3 — CID 7543894

IUPAC1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCCCN(Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(c2cccc(OC)c2)C1
InChIInChI=1S/C23H29N3O3/c1-3-4-13-25(16-18-9-6-5-7-10-18)23(28)24-19-14-22(27)26(17-19)20-11-8-12-21(15-20)29-2/h5-12,15,19H,3-4,13-14,16-17H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyPERWLWAWGBEDPV-IBGZPJMESA-N
MW395.50 g/mol
LogP3.81
Rot. Bonds8

About 1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7543894) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7543894
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCCCN(Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(c2cccc(OC)c2)C1
InChIInChI=1S/C23H29N3O3/c1-3-4-13-25(16-18-9-6-5-7-10-18)23(28)24-19-14-22(27)26(17-19)20-11-8-12-21(15-20)29-2/h5-12,15,19H,3-4,13-14,16-17H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyPERWLWAWGBEDPV-IBGZPJMESA-N
XLogP3.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546791
1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7543865
1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7542919
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43970943
1,1-dibenzyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969207
N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]pentanamide
CID 7255137
1-benzyl-1-(2-hydroxyethyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 18564047
3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-di(propan-2-yl)urea
CID 7543850
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]butanamide
CID 43970913
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
CID 7545625
1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 7552484
1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 7547284

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7543894) is 1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is CCCCN(Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(c2cccc(OC)c2)C1.
What is the InChIKey of 1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is PERWLWAWGBEDPV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O3/c1-3-4-13-25(16-18-9-6-5-7-10-18)23(28)24-19-14-22(27)26(17-19)20-11-8-12-21(15-20)29-2/h5-12,15,19H,3-4,13-14,16-17H2,1-2H3,(H,24,28)/t19-/m0/s1.
What are the key properties of 1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 395.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7543894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).