1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea

C27H32ClN3O — CID 4011360

About 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea (PubChem CID 4011360) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea
• PubChem CID: 4011360
• Molecular Formula: C27H32ClN3O
• Molecular Weight: 450.03 g/mol
• Exact Mass: 449.22
• IUPAC Name: 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea
• SMILES: Cc1ccc(NC(=O)N(Cc2cccn2Cc2ccccc2Cl)C2CCCCC2)cc1C
• InChI: InChI=1S/C27H32ClN3O/c1-20-14-15-23(17-21(20)2)29-27(32)31(24-10-4-3-5-11-24)19-25-12-8-16-30(25)18-22-9-6-7-13-26(22)28/h6-9,12-17,24H,3-5,10-11,18-19H2,1-2H3,(H,29,32)
• InChIKey: JEOQLRQIXJCRDZ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.03
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea?

The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea (CID 4011360) is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea.

What is the SMILES notation for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea?

The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)N(Cc2cccn2Cc2ccccc2Cl)C2CCCCC2)cc1C.

What is the InChIKey of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea?

The InChIKey is JEOQLRQIXJCRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O/c1-20-14-15-23(17-21(20)2)29-27(32)31(24-10-4-3-5-11-24)19-25-12-8-16-30(25)18-22-9-6-7-13-26(22)28/h6-9,12-17,24H,3-5,10-11,18-19H2,1-2H3,(H,29,32).

What are the key properties of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea?

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea has a molecular weight of 450.03 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 4011360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).