5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine

C23H31ClN2O — CID 57033566

About 5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine

5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine (PubChem CID 57033566) has the molecular formula C23H31ClN2O and a molecular weight of 386.97 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine.

Molecular Properties

• Compound Name: 5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine
• PubChem CID: 57033566
• Molecular Formula: C23H31ClN2O
• Molecular Weight: 386.97 g/mol
• Exact Mass: 386.21
• IUPAC Name: 5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine
• SMILES: C=C(C1=CC(NOCCN2CCCCC2)=CC(C)(C)C1)c1ccccc1Cl
• InChI: InChI=1S/C23H31ClN2O/c1-18(21-9-5-6-10-22(21)24)19-15-20(17-23(2,3)16-19)25-27-14-13-26-11-7-4-8-12-26/h5-6,9-10,15,17,25H,1,4,7-8,11-14,16H2,2-3H3
• InChIKey: MOSQDQCRIISCHG-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.97
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine?

The IUPAC name of 5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine (CID 57033566) is 5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine.

What is the SMILES notation for 5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine?

The canonical SMILES for 5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine is C=C(C1=CC(NOCCN2CCCCC2)=CC(C)(C)C1)c1ccccc1Cl.

What is the InChIKey of 5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine?

The InChIKey is MOSQDQCRIISCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O/c1-18(21-9-5-6-10-22(21)24)19-15-20(17-23(2,3)16-19)25-27-14-13-26-11-7-4-8-12-26/h5-6,9-10,15,17,25H,1,4,7-8,11-14,16H2,2-3H3.

What are the key properties of 5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine?

5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine has a molecular weight of 386.97 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 57033566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).