(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine

C31H49ClN2O — CID 58457618

About (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457618) has the molecular formula C31H49ClN2O and a molecular weight of 501.20 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457618
• Molecular Formula: C31H49ClN2O
• Molecular Weight: 501.20 g/mol
• Exact Mass: 500.35
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine
• SMILES: COCC1=CC(CN[C@@H](CN2CCC(C3=CCC(Cl)C=C3)CC2)C(C)C)CC(C2C=CCCC2)C1
• InChI: InChI=1S/C31H49ClN2O/c1-23(2)31(21-34-15-13-28(14-16-34)27-9-11-30(32)12-10-27)33-20-24-17-25(22-35-3)19-29(18-24)26-7-5-4-6-8-26/h5,7,9-11,17,23-24,26,28-31,33H,4,6,8,12-16,18-22H2,1-3H3/t24?,26?,29?,30?,31-/m0/s1
• InChIKey: HBQKLUBZZFNXJN-KXYOXSEESA-N
• XLogP: 6.76
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.20
LogP ≤ 5	6.76
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-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine (CID 58457618) is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine is COCC1=CC(CN[C@@H](CN2CCC(C3=CCC(Cl)C=C3)CC2)C(C)C)CC(C2C=CCCC2)C1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine?

The InChIKey is HBQKLUBZZFNXJN-KXYOXSEESA-N. The full InChI is InChI=1S/C31H49ClN2O/c1-23(2)31(21-34-15-13-28(14-16-34)27-9-11-30(32)12-10-27)33-20-24-17-25(22-35-3)19-29(18-24)26-7-5-4-6-8-26/h5,7,9-11,17,23-24,26,28-31,33H,4,6,8,12-16,18-22H2,1-3H3/t24?,26?,29?,30?,31-/m0/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine?

(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 501.20 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).