(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine

C28H53ClN2O2 — CID 58457573

About (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine (PubChem CID 58457573) has the molecular formula C28H53ClN2O2 and a molecular weight of 485.20 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine
• PubChem CID: 58457573
• Molecular Formula: C28H53ClN2O2
• Molecular Weight: 485.20 g/mol
• Exact Mass: 484.38
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine
• SMILES: COCC1CCC(OCCN[C@@H](CN2CCC(C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)CC1
• InChI: InChI=1S/C28H53ClN2O2/c1-21(2)27(30-15-17-33-25-12-6-22(7-13-25)19-32-5)18-31-16-14-26(28(3,4)20-31)23-8-10-24(29)11-9-23/h21-27,30H,6-20H2,1-5H3/t22?,23?,24?,25?,26?,27-/m0/s1
• InChIKey: LQMUMWRFCVUUAS-VNAPNBGHSA-N
• XLogP: 5.97
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.20
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine (CID 58457573) is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine.

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

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine is COCC1CCC(OCCN[C@@H](CN2CCC(C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)CC1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine?

The InChIKey is LQMUMWRFCVUUAS-VNAPNBGHSA-N. The full InChI is InChI=1S/C28H53ClN2O2/c1-21(2)27(30-15-17-33-25-12-6-22(7-13-25)19-32-5)18-31-16-14-26(28(3,4)20-31)23-8-10-24(29)11-9-23/h21-27,30H,6-20H2,1-5H3/t22?,23?,24?,25?,26?,27-/m0/s1.

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

(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine has a molecular weight of 485.20 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).