1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea

C12H15ClN2O2 — CID 108894961

IUPAC1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
SMILESCC(=O)CCNC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c1-8-3-4-10(7-11(8)13)15-12(17)14-6-5-9(2)16/h3-4,7H,5-6H2,1-2H3,(H2,14,15,17)
InChIKeyXSNGPDVYKYLIQU-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.75
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea

1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea (PubChem CID 108894961) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
PubChem CID108894961
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
SMILESCC(=O)CCNC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c1-8-3-4-10(7-11(8)13)15-12(17)14-6-5-9(2)16/h3-4,7H,5-6H2,1-2H3,(H2,14,15,17)
InChIKeyXSNGPDVYKYLIQU-UHFFFAOYSA-N
XLogP2.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
CID 61127307
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
1-[2-(4-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108902232
1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea
CID 139204881
methyl 3-[(3,4-dichlorophenyl)carbamoylamino]propanoate
CID 3810392
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
1-(4-iodophenyl)-3-(3-oxobutyl)urea
CID 108895214
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
1-[2-(2-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108900450

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea (CID 108894961) is 1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea is CC(=O)CCNC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea?
The InChIKey is XSNGPDVYKYLIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-8-3-4-10(7-11(8)13)15-12(17)14-6-5-9(2)16/h3-4,7H,5-6H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea?
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea has a molecular weight of 254.72 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea is sourced from PubChem (CID 108894961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).