2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile

C18H24N2O — CID 60500740

IUPAC2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile
SMILESCC(C)Cc1ccc(C(=O)C2CCN(CC#N)CC2)cc1
InChIInChI=1S/C18H24N2O/c1-14(2)13-15-3-5-16(6-4-15)18(21)17-7-10-20(11-8-17)12-9-19/h3-6,14,17H,7-8,10-13H2,1-2H3
InChIKeyRLEZCVQQRPHKAJ-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.30
Rot. Bonds5

About 2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile

2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile (PubChem CID 60500740) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile
PubChem CID60500740
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile
SMILESCC(C)Cc1ccc(C(=O)C2CCN(CC#N)CC2)cc1
InChIInChI=1S/C18H24N2O/c1-14(2)13-15-3-5-16(6-4-15)18(21)17-7-10-20(11-8-17)12-9-19/h3-6,14,17H,7-8,10-13H2,1-2H3
InChIKeyRLEZCVQQRPHKAJ-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile
CID 3020042
N-(methylcarbamoyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetamide
CID 55850203
[4-(2-methylpropyl)phenyl]-(oxan-4-yl)methanone
CID 62906178
[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone
CID 51115939
2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112841566
1,3-dimethyl-6-[[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 55703742
N-(2,6-dichlorophenyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetamide
CID 60511176
N-[(2S)-1-methoxypropan-2-yl]-2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetamide
CID 51946728
2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one
CID 119734570
[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55703317
[1-(3-methylbenzoyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55707739
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetamide
CID 55739954

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile (CID 60500740) is 2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile is CC(C)Cc1ccc(C(=O)C2CCN(CC#N)CC2)cc1.
What is the InChIKey of 2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile?
The InChIKey is RLEZCVQQRPHKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-14(2)13-15-3-5-16(6-4-15)18(21)17-7-10-20(11-8-17)12-9-19/h3-6,14,17H,7-8,10-13H2,1-2H3.
What are the key properties of 2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile?
2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile has a molecular weight of 284.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 60500740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).