1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea

C13H18N2O2 — CID 108895266

IUPAC1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea
SMILESCC(=O)CCNC(=O)NCc1cccc(C)c1
InChIInChI=1S/C13H18N2O2/c1-10-4-3-5-12(8-10)9-15-13(17)14-7-6-11(2)16/h3-5,8H,6-7,9H2,1-2H3,(H2,14,15,17)
InChIKeyBAJNFOLTKDPVHA-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.77
Rot. Bonds5

About 1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea

1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea (PubChem CID 108895266) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea
PubChem CID108895266
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea
SMILESCC(=O)CCNC(=O)NCc1cccc(C)c1
InChIInChI=1S/C13H18N2O2/c1-10-4-3-5-12(8-10)9-15-13(17)14-7-6-11(2)16/h3-5,8H,6-7,9H2,1-2H3,(H2,14,15,17)
InChIKeyBAJNFOLTKDPVHA-UHFFFAOYSA-N
XLogP1.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 47159778
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(3-methylphenyl)methylurea
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1-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)methyl]urea
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1-(2-methoxyethoxymethyl)-3-[(3-methylphenyl)methyl]urea
CID 108894571
1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
N-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methylamino]propanamide
CID 109019412
3-(4-methylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 37430844
1-[(3-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33420120
1-[2-(3-chlorophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112970737
1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971033

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea (CID 108895266) is 1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea is CC(=O)CCNC(=O)NCc1cccc(C)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea?
The InChIKey is BAJNFOLTKDPVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-4-3-5-12(8-10)9-15-13(17)14-7-6-11(2)16/h3-5,8H,6-7,9H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea?
1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea has a molecular weight of 234.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea is sourced from PubChem (CID 108895266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).