2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile

C18H25N3 — CID 79018586

IUPAC2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
SMILESCc1cc(N2CCC(N3CCCCC3)CC2)ccc1C#N
InChIInChI=1S/C18H25N3/c1-15-13-18(6-5-16(15)14-19)21-11-7-17(8-12-21)20-9-3-2-4-10-20/h5-6,13,17H,2-4,7-12H2,1H3
InChIKeyWFVZXFYJSACGRU-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.32
Rot. Bonds2

About 2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile

2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile (PubChem CID 79018586) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
PubChem CID79018586
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
SMILESCc1cc(N2CCC(N3CCCCC3)CC2)ccc1C#N
InChIInChI=1S/C18H25N3/c1-15-13-18(6-5-16(15)14-19)21-11-7-17(8-12-21)20-9-3-2-4-10-20/h5-6,13,17H,2-4,7-12H2,1H3
InChIKeyWFVZXFYJSACGRU-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 59452966
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
CID 79019302
4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbenzonitrile
CID 81282003
1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080833
2-methyl-4-(4-propylazepan-1-yl)benzonitrile
CID 81282500
4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 112694656
2-oxo-6-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-pyridine-3-carbonitrile
CID 21404523
2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
CID 79019443
4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile
CID 81273412
2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile
CID 155008944

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile?
The IUPAC name of 2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile (CID 79018586) is 2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile is Cc1cc(N2CCC(N3CCCCC3)CC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile?
The InChIKey is WFVZXFYJSACGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-15-13-18(6-5-16(15)14-19)21-11-7-17(8-12-21)20-9-3-2-4-10-20/h5-6,13,17H,2-4,7-12H2,1H3.
What are the key properties of 2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile?
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile has a molecular weight of 283.42 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 79018586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).