(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine

C25H43ClN2O — CID 58457751

About (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457751) has the molecular formula C25H43ClN2O and a molecular weight of 423.09 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457751
• Molecular Formula: C25H43ClN2O
• Molecular Weight: 423.09 g/mol
• Exact Mass: 422.31
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine
• SMILES: COCC1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)CC2)C(C)C)CCC1
• InChI: InChI=1S/C25H43ClN2O/c1-19(2)25(27-16-20-5-4-6-21(15-20)18-29-3)17-28-13-11-23(12-14-28)22-7-9-24(26)10-8-22/h7,9,15,19-20,22-25,27H,4-6,8,10-14,16-18H2,1-3H3/t20?,22?,24?,25-/m0/s1
• InChIKey: COWPQJQBDZJLCT-BQRWRSFLSA-N
• XLogP: 5.26
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.09
LogP ≤ 5	5.26
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-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine (CID 58457751) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine.

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

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine is COCC1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)CC2)C(C)C)CCC1.

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

The InChIKey is COWPQJQBDZJLCT-BQRWRSFLSA-N. The full InChI is InChI=1S/C25H43ClN2O/c1-19(2)25(27-16-20-5-4-6-21(15-20)18-29-3)17-28-13-11-23(12-14-28)22-7-9-24(26)10-8-22/h7,9,15,19-20,22-25,27H,4-6,8,10-14,16-18H2,1-3H3/t20?,22?,24?,25-/m0/s1.

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

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 423.09 g/mol, XLogP of 5.26, 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-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).