1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride

C29H48Cl2N6O2 — CID 69445642

About 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride

1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride (PubChem CID 69445642) has the molecular formula C29H48Cl2N6O2 and a molecular weight of 583.65 g/mol. Its IUPAC name is 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride
• PubChem CID: 69445642
• Molecular Formula: C29H48Cl2N6O2
• Molecular Weight: 583.65 g/mol
• Exact Mass: 582.32
• IUPAC Name: 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride
• SMILES: CN(C)NC(=O)N(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCC(N)CC2)CC1.Cl
• InChI: InChI=1S/C29H47ClN6O2.ClH/c1-34(2)33-29(38)36(25-6-4-3-5-7-25)26-16-18-35(19-17-26)28(37)27(20-21-8-10-22(30)11-9-21)32-24-14-12-23(31)13-15-24;/h8-11,23-27,32H,3-7,12-20,31H2,1-2H3,(H,33,38);1H/t23?,24?,27-;/m1./s1
• InChIKey: KKSAFFCWOTUPHK-WFWLOABISA-N
• XLogP: 4.34
• TPSA: 93.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride?

The IUPAC name of 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride (CID 69445642) is 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride.

What is the SMILES notation for 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride?

The canonical SMILES for 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride is CN(C)NC(=O)N(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCC(N)CC2)CC1.Cl.

What is the InChIKey of 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride?

The InChIKey is KKSAFFCWOTUPHK-WFWLOABISA-N. The full InChI is InChI=1S/C29H47ClN6O2.ClH/c1-34(2)33-29(38)36(25-6-4-3-5-7-25)26-16-18-35(19-17-26)28(37)27(20-21-8-10-22(30)11-9-21)32-24-14-12-23(31)13-15-24;/h8-11,23-27,32H,3-7,12-20,31H2,1-2H3,(H,33,38);1H/t23?,24?,27-;/m1./s1.

What are the key properties of 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride?

1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride has a molecular weight of 583.65 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride is sourced from PubChem (CID 69445642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).