N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide

C21H27N3O2 — CID 133442951

IUPACN-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide
SMILESCC(=O)c1ccc(C#N)c(N2CCC(NC(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-15(25)17-7-8-18(14-22)20(13-17)24-11-9-19(10-12-24)23-21(26)16-5-3-2-4-6-16/h7-8,13,16,19H,2-6,9-12H2,1H3,(H,23,26)
InChIKeyVMVQUHKPVJUXBO-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.43
Rot. Bonds4

About N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide

N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide (PubChem CID 133442951) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide
PubChem CID133442951
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide
SMILESCC(=O)c1ccc(C#N)c(N2CCC(NC(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-15(25)17-7-8-18(14-22)20(13-17)24-11-9-19(10-12-24)23-21(26)16-5-3-2-4-6-16/h7-8,13,16,19H,2-6,9-12H2,1H3,(H,23,26)
InChIKeyVMVQUHKPVJUXBO-UHFFFAOYSA-N
XLogP3.43
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
CID 133442969
1-(5-acetyl-2-cyanophenyl)-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 133442836
1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide
CID 133443287
4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 133442496
4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 133442890
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
N-(3-acetylphenyl)-4-(cyclohexanecarbonylamino)piperidine-1-carboxamide
CID 24792518
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
CID 133458213
N-[1-(3-chloro-4-pyridinyl)piperidin-4-yl]cyclohexanecarboxamide
CID 133351817
1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 114901547
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide (CID 133442951) is N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide is CC(=O)c1ccc(C#N)c(N2CCC(NC(=O)C3CCCCC3)CC2)c1.
What is the InChIKey of N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide?
The InChIKey is VMVQUHKPVJUXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15(25)17-7-8-18(14-22)20(13-17)24-11-9-19(10-12-24)23-21(26)16-5-3-2-4-6-16/h7-8,13,16,19H,2-6,9-12H2,1H3,(H,23,26).
What are the key properties of N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide?
N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide is sourced from PubChem (CID 133442951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).