2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile

C18H25N3 — CID 43291657

IUPAC2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile
SMILESCc1cccc(N2CCN(C3CCCCC3C#N)CC2)c1
InChIInChI=1S/C18H25N3/c1-15-5-4-7-17(13-15)20-9-11-21(12-10-20)18-8-3-2-6-16(18)14-19/h4-5,7,13,16,18H,2-3,6,8-12H2,1H3
InChIKeyKQGQNSVXBSLLDW-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.20
Rot. Bonds2

About 2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile

2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 43291657) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile
PubChem CID43291657
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile
SMILESCc1cccc(N2CCN(C3CCCCC3C#N)CC2)c1
InChIInChI=1S/C18H25N3/c1-15-5-4-7-17(13-15)20-9-11-21(12-10-20)18-8-3-2-6-16(18)14-19/h4-5,7,13,16,18H,2-3,6,8-12H2,1H3
InChIKeyKQGQNSVXBSLLDW-UHFFFAOYSA-N
XLogP3.20
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-methoxyphenyl)piperazin-1-yl]cyclopentane-1-carbonitrile
CID 43291800
3-[4-(3-methylphenyl)piperazin-1-yl]azepane
CID 62642253
2-(3-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930620
4-[4-(3-methylphenyl)piperazin-1-yl]cyclohexan-1-one
CID 114762012
4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 60703870
1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile
CID 117005823
1-(2-cyclohexylethyl)-4-(3-methylphenyl)piperazine
CID 173113720
trans-(1S,2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]cyclohexan-1-ol
CID 102731807
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862
1-(3-methylphenyl)piperidine;propane
CID 143942273
2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole
CID 118135713
N-cyclohexyl-2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112869024

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile (CID 43291657) is 2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile is Cc1cccc(N2CCN(C3CCCCC3C#N)CC2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is KQGQNSVXBSLLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-15-5-4-7-17(13-15)20-9-11-21(12-10-20)18-8-3-2-6-16(18)14-19/h4-5,7,13,16,18H,2-3,6,8-12H2,1H3.
What are the key properties of 2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile?
2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 283.42 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 43291657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).