1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea

C17H25ClN2O — CID 71147361

IUPAC1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea
SMILESCC(CC1CCCCC1)NC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C17H25ClN2O/c1-13(10-14-6-3-2-4-7-14)20-17(21)19-12-15-8-5-9-16(18)11-15/h5,8-9,11,13-14H,2-4,6-7,10,12H2,1H3,(H2,19,20,21)
InChIKeyKHHPIDDCQJNRMX-UHFFFAOYSA-N
MW308.85 g/mol
LogP4.50
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea

1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea (PubChem CID 71147361) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea
PubChem CID71147361
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea
SMILESCC(CC1CCCCC1)NC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C17H25ClN2O/c1-13(10-14-6-3-2-4-7-14)20-17(21)19-12-15-8-5-9-16(18)11-15/h5,8-9,11,13-14H,2-4,6-7,10,12H2,1H3,(H2,19,20,21)
InChIKeyKHHPIDDCQJNRMX-UHFFFAOYSA-N
XLogP4.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea (CID 71147361) is 1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea is CC(CC1CCCCC1)NC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea?
The InChIKey is KHHPIDDCQJNRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-13(10-14-6-3-2-4-7-14)20-17(21)19-12-15-8-5-9-16(18)11-15/h5,8-9,11,13-14H,2-4,6-7,10,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea?
1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea has a molecular weight of 308.85 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpropan-2-yl)urea is sourced from PubChem (CID 71147361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).