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

C33H67ClN2O4 — CID 160974623

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

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate (PubChem CID 160974623) has the molecular formula C33H67ClN2O4 and a molecular weight of 591.36 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;methane;trihydrate.

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;methane;trihydrate
• PubChem CID: 160974623
• Molecular Formula: C33H67ClN2O4
• Molecular Weight: 591.36 g/mol
• Exact Mass: 590.48
• 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;methane;trihydrate
• SMILES: C.COC1CCC(C2C=C(CN[C@@H](CN3CC[C@H](C4CCC(Cl)CC4)C(C)(C)C3)C(C)C)CCC2)CC1.O.O.O
• InChI: InChI=1S/C32H57ClN2O.CH4.3H2O/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;1H4;3*1H2/t25?,26?,27?,28?,29?,30-,31+;;;;/m1..../s1
• InChIKey: ZVYICXFQRWPFOZ-DQSAGFPPSA-N
• XLogP: 5.84
• TPSA: 119.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.36
LogP ≤ 5	5.84
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;methane;trihydrate?

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;methane;trihydrate (CID 160974623) is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate.

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;methane;trihydrate?

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;methane;trihydrate is C.COC1CCC(C2C=C(CN[C@@H](CN3CC[C@H](C4CCC(Cl)CC4)C(C)(C)C3)C(C)C)CCC2)CC1.O.O.O.

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;methane;trihydrate?

The InChIKey is ZVYICXFQRWPFOZ-DQSAGFPPSA-N. The full InChI is InChI=1S/C32H57ClN2O.CH4.3H2O/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;1H4;3*1H2/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;methane;trihydrate?

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-(4-methoxycyclohexyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate has a molecular weight of 591.36 g/mol, XLogP of 5.84, 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;methane;trihydrate is sourced from PubChem (CID 160974623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).