(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[2-(methoxymethyl)cyclohex-2-en-1-yl]oxyethyl]-3-methylbutan-2-amine

C28H49ClN2O2 — CID 58457395

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[2-(methoxymethyl)cyclohex-2-en-1-yl]oxyethyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[2-(methoxymethyl)cyclohex-2-en-1-yl]oxyethyl]-3-methylbutan-2-amine (PubChem CID 58457395) has the molecular formula C28H49ClN2O2 and a molecular weight of 481.17 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[2-(methoxymethyl)cyclohex-2-en-1-yl]oxyethyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[2-(methoxymethyl)cyclohex-2-en-1-yl]oxyethyl]-3-methylbutan-2-amine
• PubChem CID: 58457395
• Molecular Formula: C28H49ClN2O2
• Molecular Weight: 481.17 g/mol
• Exact Mass: 480.35
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[2-(methoxymethyl)cyclohex-2-en-1-yl]oxyethyl]-3-methylbutan-2-amine
• SMILES: COCC1=CCCCC1OCCN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C
• InChI: InChI=1S/C28H49ClN2O2/c1-21(2)26(30-15-17-33-27-9-7-6-8-23(27)19-32-5)18-31-16-14-25(28(3,4)20-31)22-10-12-24(29)13-11-22/h8,12,21-22,25-27,30H,6-7,9-11,13-20H2,1-5H3/t22?,25?,26-,27?/m0/s1
• InChIKey: LZDQHSJWLOJRRQ-RAZDXMRRSA-N
• XLogP: 6.01
• 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	481.17
LogP ≤ 5	6.01
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[2-(methoxymethyl)cyclohex-2-en-1-yl]oxyethyl]-3-methylbutan-2-amine (CID 58457395) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[2-(methoxymethyl)cyclohex-2-en-1-yl]oxyethyl]-3-methylbutan-2-amine.

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

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[2-(methoxymethyl)cyclohex-2-en-1-yl]oxyethyl]-3-methylbutan-2-amine is COCC1=CCCCC1OCCN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C.

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

The InChIKey is LZDQHSJWLOJRRQ-RAZDXMRRSA-N. The full InChI is InChI=1S/C28H49ClN2O2/c1-21(2)26(30-15-17-33-27-9-7-6-8-23(27)19-32-5)18-31-16-14-25(28(3,4)20-31)22-10-12-24(29)13-11-22/h8,12,21-22,25-27,30H,6-7,9-11,13-20H2,1-5H3/t22?,25?,26-,27?/m0/s1.

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

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[2-(methoxymethyl)cyclohex-2-en-1-yl]oxyethyl]-3-methylbutan-2-amine has a molecular weight of 481.17 g/mol, XLogP of 6.01, 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-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[2-(methoxymethyl)cyclohex-2-en-1-yl]oxyethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).