4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile

C18H24N2O — CID 59000971

IUPAC4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile
SMILESCC(C)CC1CCN(CC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H24N2O/c1-14(2)11-15-7-9-20(10-8-15)13-18(21)17-5-3-16(12-19)4-6-17/h3-6,14-15H,7-11,13H2,1-2H3
InChIKeyQJWXAJNEDQYJMV-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.50
Rot. Bonds5

About 4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile

4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile (PubChem CID 59000971) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile
PubChem CID59000971
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile
SMILESCC(C)CC1CCN(CC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H24N2O/c1-14(2)11-15-7-9-20(10-8-15)13-18(21)17-5-3-16(12-19)4-6-17/h3-6,14-15H,7-11,13H2,1-2H3
InChIKeyQJWXAJNEDQYJMV-UHFFFAOYSA-N
XLogP3.50
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile
CID 63622996
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile
CID 61445688
1-[2-(4-cyanophenyl)-2-oxoethyl]piperidine-4-carboxamide
CID 43228110
4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]benzonitrile
CID 62025688
(2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide
CID 10218300
2-(4-ethylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 63567700
4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]acetyl]benzonitrile
CID 107228070
1-(4-propan-2-ylphenyl)-2-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103499002
4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile
CID 62973437
2-(4-ethylpiperidin-1-yl)-1-(4-iodophenyl)ethanone
CID 61421640
1-(4-ethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836545
4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile
CID 54885976

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile?
The IUPAC name of 4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile (CID 59000971) is 4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile is CC(C)CC1CCN(CC(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile?
The InChIKey is QJWXAJNEDQYJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-14(2)11-15-7-9-20(10-8-15)13-18(21)17-5-3-16(12-19)4-6-17/h3-6,14-15H,7-11,13H2,1-2H3.
What are the key properties of 4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile?
4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile has a molecular weight of 284.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile is sourced from PubChem (CID 59000971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).