(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine

C30H54Cl2N2O — CID 58457708

About (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457708) has the molecular formula C30H54Cl2N2O and a molecular weight of 529.68 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457708
• Molecular Formula: C30H54Cl2N2O
• Molecular Weight: 529.68 g/mol
• Exact Mass: 528.36
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine
• SMILES: CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1=CCC(Cl)C(COC(C)(C)C)C1
• InChI: InChI=1S/C30H54Cl2N2O/c1-21(2)28(33-17-22-8-13-27(32)24(16-22)19-35-29(3,4)5)18-34-15-14-26(30(6,7)20-34)23-9-11-25(31)12-10-23/h8,21,23-28,33H,9-20H2,1-7H3/t23?,24?,25?,26?,27?,28-/m0/s1
• InChIKey: OBRYQRCTJSQIQA-CJRKGYBDSA-N
• XLogP: 7.51
• TPSA: 24.50 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	529.68
LogP ≤ 5	7.51
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-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine (CID 58457708) is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1=CCC(Cl)C(COC(C)(C)C)C1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?

The InChIKey is OBRYQRCTJSQIQA-CJRKGYBDSA-N. The full InChI is InChI=1S/C30H54Cl2N2O/c1-21(2)28(33-17-22-8-13-27(32)24(16-22)19-35-29(3,4)5)18-34-15-14-26(30(6,7)20-34)23-9-11-25(31)12-10-23/h8,21,23-28,33H,9-20H2,1-7H3/t23?,24?,25?,26?,27?,28-/m0/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?

(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 529.68 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[4-chloro-5-[(2-methylpropan-2-yl)oxymethyl]cyclohexen-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).