3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide

About 3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide

3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide (PubChem CID 42700401) has the molecular formula C26H36Cl2N2O and a molecular weight of 463.49 g/mol. Its IUPAC name is 3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name	3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
PubChem CID	42700401
Molecular Formula	C26H36Cl2N2O
Molecular Weight	463.49 g/mol
Exact Mass	462.22
IUPAC Name	3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
SMILES	CC1CCCCN1CCCN(CC1=CCC2CC1C2(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChI	InChI=1S/C26H36Cl2N2O/c1-18-7-4-5-12-29(18)13-6-14-30(25(31)19-9-11-23(27)24(28)15-19)17-20-8-10-21-16-22(20)26(21,2)3/h8-9,11,15,18,21-22H,4-7,10,12-14,16-17H2,1-3H3
InChIKey	AYKKQQBBSFAVNV-UHFFFAOYSA-N
XLogP	6.69
TPSA	23.55 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide (CID 42700401) is 3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide is CC1CCCCN1CCCN(CC1=CCC2CC1C2(C)C)C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The InChIKey is AYKKQQBBSFAVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2N2O/c1-18-7-4-5-12-29(18)13-6-14-30(25(31)19-9-11-23(27)24(28)15-19)17-20-8-10-21-16-22(20)26(21,2)3/h8-9,11,15,18,21-22H,4-7,10,12-14,16-17H2,1-3H3.

What are the key properties of 3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide has a molecular weight of 463.49 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide is sourced from PubChem (CID 42700401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).