4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine

C31H56ClN3 — CID 58457313

About 4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine

4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine (PubChem CID 58457313) has the molecular formula C31H56ClN3 and a molecular weight of 506.26 g/mol. Its IUPAC name is 4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

• Compound Name: 4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine
• PubChem CID: 58457313
• Molecular Formula: C31H56ClN3
• Molecular Weight: 506.26 g/mol
• Exact Mass: 505.42
• IUPAC Name: 4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine
• SMILES: CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)CC1)NCC1CCCC(C2CCC(N(C)C)CC2)C1
• InChI: InChI=1S/C31H56ClN3/c1-23(2)31(22-35-18-16-27(17-19-35)25-8-12-29(32)13-9-25)33-21-24-6-5-7-28(20-24)26-10-14-30(15-11-26)34(3)4/h8,23-24,26-31,33H,5-7,9-22H2,1-4H3/t24?,26?,28?,29?,30?,31-/m0/s1
• InChIKey: OHOXAVZCLMEEPY-RBINLTLLSA-N
• XLogP: 6.96
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.26
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine?

The IUPAC name of 4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine (CID 58457313) is 4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine.

What is the SMILES notation for 4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine?

The canonical SMILES for 4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine is CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)CC1)NCC1CCCC(C2CCC(N(C)C)CC2)C1.

What is the InChIKey of 4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine?

The InChIKey is OHOXAVZCLMEEPY-RBINLTLLSA-N. The full InChI is InChI=1S/C31H56ClN3/c1-23(2)31(22-35-18-16-27(17-19-35)25-8-12-29(32)13-9-25)33-21-24-6-5-7-28(20-24)26-10-14-30(15-11-26)34(3)4/h8,23-24,26-31,33H,5-7,9-22H2,1-4H3/t24?,26?,28?,29?,30?,31-/m0/s1.

What are the key properties of 4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine?

4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine has a molecular weight of 506.26 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 58457313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).