1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea

C18H21ClN2O — CID 17283358

IUPAC1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea
SMILESCc1ccc(NC(=O)NC(C)CCc2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2O/c1-13-8-11-16(12-17(13)19)21-18(22)20-14(2)9-10-15-6-4-3-5-7-15/h3-8,11-12,14H,9-10H2,1-2H3,(H2,20,21,22)
InChIKeyMJVSJULHQKELSA-UHFFFAOYSA-N
MW316.83 g/mol
LogP4.79
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea

1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea (PubChem CID 17283358) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea
PubChem CID17283358
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea
SMILESCc1ccc(NC(=O)NC(C)CCc2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2O/c1-13-8-11-16(12-17(13)19)21-18(22)20-14(2)9-10-15-6-4-3-5-7-15/h3-8,11-12,14H,9-10H2,1-2H3,(H2,20,21,22)
InChIKeyMJVSJULHQKELSA-UHFFFAOYSA-N
XLogP4.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea (CID 17283358) is 1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea is Cc1ccc(NC(=O)NC(C)CCc2ccccc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea?
The InChIKey is MJVSJULHQKELSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-13-8-11-16(12-17(13)19)21-18(22)20-14(2)9-10-15-6-4-3-5-7-15/h3-8,11-12,14H,9-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea?
1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea has a molecular weight of 316.83 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea is sourced from PubChem (CID 17283358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).