(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine

C32H57ClN2O — CID 58457364

About (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457364) has the molecular formula C32H57ClN2O and a molecular weight of 521.27 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457364
• Molecular Formula: C32H57ClN2O
• Molecular Weight: 521.27 g/mol
• Exact Mass: 520.42
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine
• SMILES: COC1CCC(C2C=C(CN[C@@H](CN3CC[C@H](C4CCC(Cl)CC4)C(C)(C)C3)C(C)C)CCC2)CC1
• InChI: InChI=1S/C32H57ClN2O/c1-23(2)31(21-35-18-17-30(32(3,4)22-35)26-9-13-28(33)14-10-26)34-20-24-7-6-8-27(19-24)25-11-15-29(36-5)16-12-25/h19,23,25-31,34H,6-18,20-22H2,1-5H3/t25?,26?,27?,28?,29?,30-,31+/m1/s1
• InChIKey: HRDLTJRWSYQHIZ-VHZVALKJSA-N
• XLogP: 7.68
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.27
LogP ≤ 5	7.68
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 (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine (CID 58457364) is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine is COC1CCC(C2C=C(CN[C@@H](CN3CC[C@H](C4CCC(Cl)CC4)C(C)(C)C3)C(C)C)CCC2)CC1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?

The InChIKey is HRDLTJRWSYQHIZ-VHZVALKJSA-N. The full InChI is InChI=1S/C32H57ClN2O/c1-23(2)31(21-35-18-17-30(32(3,4)22-35)26-9-13-28(33)14-10-26)34-20-24-7-6-8-27(19-24)25-11-15-29(36-5)16-12-25/h19,23,25-31,34H,6-18,20-22H2,1-5H3/t25?,26?,27?,28?,29?,30-,31+/m1/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 521.27 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).