1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea

C30H35ClN2O — CID 19935176

IUPAC1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea
SMILESCCc1cccc(CC)c1NC(=O)N(Cc1ccccc1Cl)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C30H35ClN2O/c1-3-22-14-10-15-23(4-2)29(22)32-30(34)33(21-26-13-8-9-16-28(26)31)27-19-17-25(18-20-27)24-11-6-5-7-12-24/h5-16,25,27H,3-4,17-21H2,1-2H3,(H,32,34)
InChIKeyKJJLJIFYWIQDJK-UHFFFAOYSA-N
MW475.08 g/mol
LogP8.23
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea

1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea (PubChem CID 19935176) has the molecular formula C30H35ClN2O and a molecular weight of 475.08 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea
PubChem CID19935176
Molecular FormulaC30H35ClN2O
Molecular Weight475.08 g/mol
Exact Mass474.24
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea
SMILESCCc1cccc(CC)c1NC(=O)N(Cc1ccccc1Cl)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C30H35ClN2O/c1-3-22-14-10-15-23(4-2)29(22)32-30(34)33(21-26-13-8-9-16-28(26)31)27-19-17-25(18-20-27)24-11-6-5-7-12-24/h5-16,25,27H,3-4,17-21H2,1-2H3,(H,32,34)
InChIKeyKJJLJIFYWIQDJK-UHFFFAOYSA-N
XLogP8.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.08
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea (CID 19935176) is 1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea is CCc1cccc(CC)c1NC(=O)N(Cc1ccccc1Cl)C1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea?
The InChIKey is KJJLJIFYWIQDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O/c1-3-22-14-10-15-23(4-2)29(22)32-30(34)33(21-26-13-8-9-16-28(26)31)27-19-17-25(18-20-27)24-11-6-5-7-12-24/h5-16,25,27H,3-4,17-21H2,1-2H3,(H,32,34).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea?
1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea has a molecular weight of 475.08 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(2,6-diethylphenyl)-1-(4-phenylcyclohexyl)urea is sourced from PubChem (CID 19935176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).