1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C26H30ClN3O2 — CID 3194640

About 1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 3194640) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• PubChem CID: 3194640
• Molecular Formula: C26H30ClN3O2
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.20
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)NC3CCCCC3)cc12
• InChI: InChI=1S/C26H30ClN3O2/c1-17-12-13-18(2)24-22(17)14-20(25(31)29-24)16-30(15-19-8-6-7-11-23(19)27)26(32)28-21-9-4-3-5-10-21/h6-8,11-14,21H,3-5,9-10,15-16H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: NKKYYHNEHOFFPG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 3194640) is 1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)NC3CCCCC3)cc12.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The InChIKey is NKKYYHNEHOFFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-17-12-13-18(2)24-22(17)14-20(25(31)29-24)16-30(15-19-8-6-7-11-23(19)27)26(32)28-21-9-4-3-5-10-21/h6-8,11-14,21H,3-5,9-10,15-16H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of 1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 452.00 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 3194640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).