4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide

About 4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide

4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide (PubChem CID 3382676) has the molecular formula C31H41NO3 and a molecular weight of 475.67 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide.

Molecular Properties

Compound Name	4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide
PubChem CID	3382676
Molecular Formula	C31H41NO3
Molecular Weight	475.67 g/mol
Exact Mass	475.31
IUPAC Name	4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide
SMILES	COc1ccc(CCN(CC2=CCC3CC2C3(C)C)C(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChI	InChI=1S/C31H41NO3/c1-30(2,3)24-12-9-22(10-13-24)29(33)32(20-23-11-14-25-19-26(23)31(25,4)5)17-16-21-8-15-27(34-6)28(18-21)35-7/h8-13,15,18,25-26H,14,16-17,19-20H2,1-7H3
InChIKey	ZXDYFDHCBBBSHZ-UHFFFAOYSA-N
XLogP	6.68
TPSA	38.77 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.67
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide (CID 3382676) is 4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide is COc1ccc(CCN(CC2=CCC3CC2C3(C)C)C(=O)c2ccc(C(C)(C)C)cc2)cc1OC.

What is the InChIKey of 4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide?

The InChIKey is ZXDYFDHCBBBSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO3/c1-30(2,3)24-12-9-22(10-13-24)29(33)32(20-23-11-14-25-19-26(23)31(25,4)5)17-16-21-8-15-27(34-6)28(18-21)35-7/h8-13,15,18,25-26H,14,16-17,19-20H2,1-7H3.

What are the key properties of 4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide?

4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide has a molecular weight of 475.67 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]benzamide is sourced from PubChem (CID 3382676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).