1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride

C35H48ClN5O — CID 142758530

About 1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride

1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride (PubChem CID 142758530) has the molecular formula C35H48ClN5O and a molecular weight of 590.26 g/mol. Its IUPAC name is 1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride
• PubChem CID: 142758530
• Molecular Formula: C35H48ClN5O
• Molecular Weight: 590.26 g/mol
• Exact Mass: 589.35
• IUPAC Name: 1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride
• SMILES: Cc1ccc2c(N3CCN(CCc4cccc(N(C(=O)NC5CCCCC5)C5CCCCC5)c4)CC3)cccc2n1.Cl
• InChI: InChI=1S/C35H47N5O.ClH/c1-27-18-19-32-33(36-27)16-9-17-34(32)39-24-22-38(23-25-39)21-20-28-10-8-15-31(26-28)40(30-13-6-3-7-14-30)35(41)37-29-11-4-2-5-12-29;/h8-10,15-19,26,29-30H,2-7,11-14,20-25H2,1H3,(H,37,41);1H
• InChIKey: YZVSAGNULJBDCL-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.26
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride?

The IUPAC name of 1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride (CID 142758530) is 1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride.

What is the SMILES notation for 1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride?

The canonical SMILES for 1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride is Cc1ccc2c(N3CCN(CCc4cccc(N(C(=O)NC5CCCCC5)C5CCCCC5)c4)CC3)cccc2n1.Cl.

What is the InChIKey of 1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride?

The InChIKey is YZVSAGNULJBDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O.ClH/c1-27-18-19-32-33(36-27)16-9-17-34(32)39-24-22-38(23-25-39)21-20-28-10-8-15-31(26-28)40(30-13-6-3-7-14-30)35(41)37-29-11-4-2-5-12-29;/h8-10,15-19,26,29-30H,2-7,11-14,20-25H2,1H3,(H,37,41);1H.

What are the key properties of 1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride?

1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride has a molecular weight of 590.26 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride is sourced from PubChem (CID 142758530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).