(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine

C25H39ClN2O — CID 58457346

About (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine (PubChem CID 58457346) has the molecular formula C25H39ClN2O and a molecular weight of 419.05 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine
• PubChem CID: 58457346
• Molecular Formula: C25H39ClN2O
• Molecular Weight: 419.05 g/mol
• Exact Mass: 418.28
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine
• SMILES: COC1C=CC(CCN[C@@H](CN2CCC(C3=CCC(Cl)C=C3)CC2)C(C)C)=CC1
• InChI: InChI=1S/C25H39ClN2O/c1-19(2)25(27-15-12-20-4-10-24(29-3)11-5-20)18-28-16-13-22(14-17-28)21-6-8-23(26)9-7-21/h4-8,10,19,22-25,27H,9,11-18H2,1-3H3/t23?,24?,25-/m0/s1
• InChIKey: DCEGLBWRBWUTMH-STEQJIOHSA-N
• XLogP: 5.10
• 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	419.05
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-[2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine (CID 58457346) is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine.

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

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine is COC1C=CC(CCN[C@@H](CN2CCC(C3=CCC(Cl)C=C3)CC2)C(C)C)=CC1.

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

The InChIKey is DCEGLBWRBWUTMH-STEQJIOHSA-N. The full InChI is InChI=1S/C25H39ClN2O/c1-19(2)25(27-15-12-20-4-10-24(29-3)11-5-20)18-28-16-13-22(14-17-28)21-6-8-23(26)9-7-21/h4-8,10,19,22-25,27H,9,11-18H2,1-3H3/t23?,24?,25-/m0/s1.

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

(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine has a molecular weight of 419.05 g/mol, XLogP of 5.10, 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-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).