2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile

C26H41N3O — CID 58767790

IUPAC2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile
SMILESCCCCN1CCN(c2cc(OCC#N)ccc2C2CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C26H41N3O/c1-6-7-11-28-12-14-29(15-13-28)24-17-22(30-16-10-27)8-9-23(24)21-18-25(2,3)20-26(4,5)19-21/h8-9,17,21H,6-7,11-16,18-20H2,1-5H3
InChIKeyZYCWQOALGXKOQI-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.83
Rot. Bonds7

About 2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile

2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile (PubChem CID 58767790) has the molecular formula C26H41N3O and a molecular weight of 411.63 g/mol. Its IUPAC name is 2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile
PubChem CID58767790
Molecular FormulaC26H41N3O
Molecular Weight411.63 g/mol
Exact Mass411.32
IUPAC Name2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile
SMILESCCCCN1CCN(c2cc(OCC#N)ccc2C2CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C26H41N3O/c1-6-7-11-28-12-14-29(15-13-28)24-17-22(30-16-10-27)8-9-23(24)21-18-25(2,3)20-26(4,5)19-21/h8-9,17,21H,6-7,11-16,18-20H2,1-5H3
InChIKeyZYCWQOALGXKOQI-UHFFFAOYSA-N
XLogP5.83
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
CID 23141674
1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141599
1-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine
CID 23142557
1-pentyl-4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 23142693
1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine
CID 11988824
1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
CID 23141939
1-[4-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
CID 23142849
1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23142174
4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
CID 23142311
1-butyl-4-[2-(3,3,4,4-tetramethylcyclopentyl)phenyl]piperazine
CID 11198672
1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 58767702
1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141658

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile?
The IUPAC name of 2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile (CID 58767790) is 2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile is CCCCN1CCN(c2cc(OCC#N)ccc2C2CC(C)(C)CC(C)(C)C2)CC1.
What is the InChIKey of 2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile?
The InChIKey is ZYCWQOALGXKOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O/c1-6-7-11-28-12-14-29(15-13-28)24-17-22(30-16-10-27)8-9-23(24)21-18-25(2,3)20-26(4,5)19-21/h8-9,17,21H,6-7,11-16,18-20H2,1-5H3.
What are the key properties of 2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile?
2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile has a molecular weight of 411.63 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile is sourced from PubChem (CID 58767790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).