(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine

C23H43ClN2O2 — CID 58457862

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine (PubChem CID 58457862) has the molecular formula C23H43ClN2O2 and a molecular weight of 415.06 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-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-methoxyethoxy)ethyl]-3-methylbutan-2-amine
• PubChem CID: 58457862
• Molecular Formula: C23H43ClN2O2
• Molecular Weight: 415.06 g/mol
• Exact Mass: 414.30
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine
• SMILES: COCCOCCN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C
• InChI: InChI=1S/C23H43ClN2O2/c1-18(2)22(25-11-13-28-15-14-27-5)16-26-12-10-21(23(3,4)17-26)19-6-8-20(24)9-7-19/h8,18-19,21-22,25H,6-7,9-17H2,1-5H3/t19?,21?,22-/m0/s1
• InChIKey: LGDKTFHRJWEHHP-VTLFHKLASA-N
• XLogP: 4.53
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.06
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-methoxyethoxy)ethyl]-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-methoxyethoxy)ethyl]-3-methylbutan-2-amine (CID 58457862) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-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-methoxyethoxy)ethyl]-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-methoxyethoxy)ethyl]-3-methylbutan-2-amine is COCCOCCN[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-methoxyethoxy)ethyl]-3-methylbutan-2-amine?

The InChIKey is LGDKTFHRJWEHHP-VTLFHKLASA-N. The full InChI is InChI=1S/C23H43ClN2O2/c1-18(2)22(25-11-13-28-15-14-27-5)16-26-12-10-21(23(3,4)17-26)19-6-8-20(24)9-7-19/h8,18-19,21-22,25H,6-7,9-17H2,1-5H3/t19?,21?,22-/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-methoxyethoxy)ethyl]-3-methylbutan-2-amine?

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine has a molecular weight of 415.06 g/mol, XLogP of 4.53, 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-methoxyethoxy)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).