1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea

C20H22ClN3O3 — CID 108876656

IUPAC1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea
SMILESCOc1cc(Cl)c(C)cc1NC(=O)NC1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C20H22ClN3O3/c1-13-8-17(18(27-2)10-16(13)21)23-20(26)22-15-9-19(25)24(12-15)11-14-6-4-3-5-7-14/h3-8,10,15H,9,11-12H2,1-2H3,(H2,22,23,26)
InChIKeyDYNVATCXXLMRBJ-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.58
Rot. Bonds5

About 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea

1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea (PubChem CID 108876656) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea.

Molecular Properties

Compound Name1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea
PubChem CID108876656
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea
SMILESCOc1cc(Cl)c(C)cc1NC(=O)NC1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C20H22ClN3O3/c1-13-8-17(18(27-2)10-16(13)21)23-20(26)22-15-9-19(25)24(12-15)11-14-6-4-3-5-7-14/h3-8,10,15H,9,11-12H2,1-2H3,(H2,22,23,26)
InChIKeyDYNVATCXXLMRBJ-UHFFFAOYSA-N
XLogP3.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate
CID 108876461
(3S)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51878899
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(2-bromophenyl)urea
CID 108876636
N-(4-chloro-2-methoxy-5-methylphenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183595
N-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoylamino]phenyl]acetamide
CID 108876378
1-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
CID 97275872
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(3-methyl-2-pyridinyl)urea
CID 108876657
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea
CID 108876426
1-(4-acetylphenyl)-3-(1-benzyl-5-oxopyrrolidin-3-yl)urea
CID 108876474
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(2,6-difluorophenyl)urea
CID 108876524
1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyphenyl)urea
CID 45241705
1-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-3-(1-methylpiperidin-4-yl)urea
CID 95598501

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea?
The IUPAC name of 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea (CID 108876656) is 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea.
What is the SMILES notation for 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea?
The canonical SMILES for 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea is COc1cc(Cl)c(C)cc1NC(=O)NC1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea?
The InChIKey is DYNVATCXXLMRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-13-8-17(18(27-2)10-16(13)21)23-20(26)22-15-9-19(25)24(12-15)11-14-6-4-3-5-7-14/h3-8,10,15H,9,11-12H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea?
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea has a molecular weight of 387.87 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea is sourced from PubChem (CID 108876656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).