4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide

About 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide

4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide (PubChem CID 42708454) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name	4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
PubChem CID	42708454
Molecular Formula	C27H40N4O3
Molecular Weight	468.64 g/mol
Exact Mass	468.31
IUPAC Name	4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
SMILES	CCOc1ccc(NC(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(C)=O)CC2)cc1
InChI	InChI=1S/C27H40N4O3/c1-5-34-24-10-8-23(9-11-24)28-26(33)30-15-12-29(13-16-30)14-17-31(20(2)32)19-21-6-7-22-18-25(21)27(22,3)4/h6,8-11,22,25H,5,7,12-19H2,1-4H3,(H,28,33)
InChIKey	OJDZJNSMFMHUPR-UHFFFAOYSA-N
XLogP	4.08
TPSA	65.12 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide (CID 42708454) is 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide is CCOc1ccc(NC(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(C)=O)CC2)cc1.

What is the InChIKey of 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide?

The InChIKey is OJDZJNSMFMHUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-5-34-24-10-8-23(9-11-24)28-26(33)30-15-12-29(13-16-30)14-17-31(20(2)32)19-21-6-7-22-18-25(21)27(22,3)4/h6,8-11,22,25H,5,7,12-19H2,1-4H3,(H,28,33).

What are the key properties of 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide?

4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42708454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).