1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea

C21H26N2O — CID 14977490

IUPAC1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea
SMILESCc1ccccc1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIInChI=1S/C21H26N2O/c1-17-10-6-7-13-19(17)23-20(24)22-16-21(14-8-3-9-15-21)18-11-4-2-5-12-18/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H2,22,23,24)
InChIKeyKOVCWLKLMVODPJ-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.02
Rot. Bonds4

About 1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea

1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea (PubChem CID 14977490) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea
PubChem CID14977490
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea
SMILESCc1ccccc1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIInChI=1S/C21H26N2O/c1-17-10-6-7-13-19(17)23-20(24)22-16-21(14-8-3-9-15-21)18-11-4-2-5-12-18/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H2,22,23,24)
InChIKeyKOVCWLKLMVODPJ-UHFFFAOYSA-N
XLogP5.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea (CID 14977490) is 1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea is Cc1ccccc1NC(=O)NCC1(c2ccccc2)CCCCC1.
What is the InChIKey of 1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea?
The InChIKey is KOVCWLKLMVODPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-17-10-6-7-13-19(17)23-20(24)22-16-21(14-8-3-9-15-21)18-11-4-2-5-12-18/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea?
1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea has a molecular weight of 322.45 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea is sourced from PubChem (CID 14977490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).