1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

C16H22ClN3O2 — CID 108877007

IUPAC1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCc1cc(C)c(NC(=O)NC2CC(=O)N(C(C)C)C2)c(Cl)c1
InChIInChI=1S/C16H22ClN3O2/c1-9(2)20-8-12(7-14(20)21)18-16(22)19-15-11(4)5-10(3)6-13(15)17/h5-6,9,12H,7-8H2,1-4H3,(H2,18,19,22)
InChIKeyKZZJVRGQEOINFD-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.09
Rot. Bonds3

About 1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (PubChem CID 108877007) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
PubChem CID108877007
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCc1cc(C)c(NC(=O)NC2CC(=O)N(C(C)C)C2)c(Cl)c1
InChIInChI=1S/C16H22ClN3O2/c1-9(2)20-8-12(7-14(20)21)18-16(22)19-15-11(4)5-10(3)6-13(15)17/h5-6,9,12H,7-8H2,1-4H3,(H2,18,19,22)
InChIKeyKZZJVRGQEOINFD-UHFFFAOYSA-N
XLogP3.09
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876749
1-(3-chloro-4-fluorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876969
1-(2-hydroxy-5-methylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876889
1-(2-bromo-4-methylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877024
1-(2,6-dichlorophenyl)-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875924
1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876870
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2,4,6-trimethylphenyl)urea
CID 7543680
1-(3-fluorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876998
1-(2-chloro-4,6-dimethylphenyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 72914943
1-(3,5-dimethylphenyl)-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875895
1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876829
1-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-3-(1H-1,2,4-triazol-5-yl)urea
CID 108876959

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (CID 108877007) is 1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is Cc1cc(C)c(NC(=O)NC2CC(=O)N(C(C)C)C2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The InChIKey is KZZJVRGQEOINFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-9(2)20-8-12(7-14(20)21)18-16(22)19-15-11(4)5-10(3)6-13(15)17/h5-6,9,12H,7-8H2,1-4H3,(H2,18,19,22).
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea has a molecular weight of 323.82 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 108877007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).