1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

C20H22ClN3O2 — CID 7543334

IUPAC1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NCc3ccc(Cl)cc3)CC2=O)cc1C
InChIInChI=1S/C20H22ClN3O2/c1-13-3-8-18(9-14(13)2)24-12-17(10-19(24)25)23-20(26)22-11-15-4-6-16(21)7-5-15/h3-9,17H,10-12H2,1-2H3,(H2,22,23,26)/t17-/m0/s1
InChIKeyLBSPGKHHWBVUGZ-KRWDZBQOSA-N
MW371.87 g/mol
LogP3.56
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7543334) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7543334
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NCc3ccc(Cl)cc3)CC2=O)cc1C
InChIInChI=1S/C20H22ClN3O2/c1-13-3-8-18(9-14(13)2)24-12-17(10-19(24)25)23-20(26)22-11-15-4-6-16(21)7-5-15/h3-9,17H,10-12H2,1-2H3,(H2,22,23,26)/t17-/m0/s1
InChIKeyLBSPGKHHWBVUGZ-KRWDZBQOSA-N
XLogP3.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 7543292
1-[(4-chlorophenyl)methyl]-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215724
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
(3R)-N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393635
1-[(4-chlorophenyl)methyl]-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7216038
1-[(4-chlorophenyl)methyl]-3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564309
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 7215063
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 43970488

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7543334) is 1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(N2C[C@@H](NC(=O)NCc3ccc(Cl)cc3)CC2=O)cc1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is LBSPGKHHWBVUGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-13-3-8-18(9-14(13)2)24-12-17(10-19(24)25)23-20(26)22-11-15-4-6-16(21)7-5-15/h3-9,17H,10-12H2,1-2H3,(H2,22,23,26)/t17-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 371.87 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7543334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).