4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile

C25H31N3O — CID 23133797

IUPAC4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile
SMILESCOc1cccc(C2(C#N)CCC(N3CCN(Cc4ccccc4)CC3)CC2)c1
InChIInChI=1S/C25H31N3O/c1-29-24-9-5-8-22(18-24)25(20-26)12-10-23(11-13-25)28-16-14-27(15-17-28)19-21-6-3-2-4-7-21/h2-9,18,23H,10-17,19H2,1H3
InChIKeyXEYNKYYDWUJFKD-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.22
Rot. Bonds5

About 4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile

4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile (PubChem CID 23133797) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile
PubChem CID23133797
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile
SMILESCOc1cccc(C2(C#N)CCC(N3CCN(Cc4ccccc4)CC3)CC2)c1
InChIInChI=1S/C25H31N3O/c1-29-24-9-5-8-22(18-24)25(20-26)12-10-23(11-13-25)28-16-14-27(15-17-28)19-21-6-3-2-4-7-21/h2-9,18,23H,10-17,19H2,1H3
InChIKeyXEYNKYYDWUJFKD-UHFFFAOYSA-N
XLogP4.22
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(3-methoxyphenyl)piperidine-4-carbonitrile;hydrochloride
CID 67562153
1-(3-methoxyphenyl)-4-piperidin-1-ylcyclohexane-1-carbonitrile
CID 23133805
1-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexane-1-carbonitrile
CID 23133699
1-(3-methoxyphenyl)-4-morpholin-4-ylcyclohexane-1-carbonitrile
CID 23133668
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid
CID 69453939
1-(3-methoxyphenyl)-4-(2-phenylethylamino)cyclohexane-1-carbonitrile
CID 23133712
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile
CID 23133727
1-cycloheptyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 877620
4-[(1-benzylpiperidin-4-yl)amino]-1-phenylcyclohexane-1-carbonitrile
CID 4792426

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile (CID 23133797) is 4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile is COc1cccc(C2(C#N)CCC(N3CCN(Cc4ccccc4)CC3)CC2)c1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile?
The InChIKey is XEYNKYYDWUJFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-29-24-9-5-8-22(18-24)25(20-26)12-10-23(11-13-25)28-16-14-27(15-17-28)19-21-6-3-2-4-7-21/h2-9,18,23H,10-17,19H2,1H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile?
4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile has a molecular weight of 389.54 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 23133797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).