1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane

C26H41N — CID 23142754

IUPAC1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane
SMILESCCCCN1CCCC(c2ccccc2C2=CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C26H41N/c1-6-7-15-27-16-10-11-21(14-17-27)23-12-8-9-13-24(23)22-18-25(2,3)20-26(4,5)19-22/h8-9,12-13,18,21H,6-7,10-11,14-17,19-20H2,1-5H3
InChIKeyWCQXLFXUETWIJI-UHFFFAOYSA-N
MW367.62 g/mol
LogP7.29
Rot. Bonds5

About 1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane

1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane (PubChem CID 23142754) has the molecular formula C26H41N and a molecular weight of 367.62 g/mol. Its IUPAC name is 1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane.

Molecular Properties

Compound Name1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane
PubChem CID23142754
Molecular FormulaC26H41N
Molecular Weight367.62 g/mol
Exact Mass367.32
IUPAC Name1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane
SMILESCCCCN1CCCC(c2ccccc2C2=CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C26H41N/c1-6-7-15-27-16-10-11-21(14-17-27)23-12-8-9-13-24(23)22-18-25(2,3)20-26(4,5)19-22/h8-9,12-13,18,21H,6-7,10-11,14-17,19-20H2,1-5H3
InChIKeyWCQXLFXUETWIJI-UHFFFAOYSA-N
XLogP7.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride
CID 23141843
4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1-propylpiperidine;hydrochloride
CID 23142987
1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine
CID 68974745
1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
CID 68974744
1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine
CID 23142848
1-butyl-4-(2-methylsulfanylphenyl)piperidine
CID 173233474
1-(3-fluoropropyl)-4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperidine
CID 23142112
2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium
CID 59974757
3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948
1-butyl-4-[2-(3,3,4,4-tetramethylcyclopentyl)phenyl]piperazine
CID 11198672
1-pentyl-4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 23142693
1-butyl-4-(3-fluorophenyl)piperidine
CID 174904971

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane?
The IUPAC name of 1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane (CID 23142754) is 1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane.
What is the SMILES notation for 1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane?
The canonical SMILES for 1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane is CCCCN1CCCC(c2ccccc2C2=CC(C)(C)CC(C)(C)C2)CC1.
What is the InChIKey of 1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane?
The InChIKey is WCQXLFXUETWIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N/c1-6-7-15-27-16-10-11-21(14-17-27)23-12-8-9-13-24(23)22-18-25(2,3)20-26(4,5)19-22/h8-9,12-13,18,21H,6-7,10-11,14-17,19-20H2,1-5H3.
What are the key properties of 1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane?
1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane has a molecular weight of 367.62 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane is sourced from PubChem (CID 23142754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).