5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile

C17H22ClN3O — CID 133305607

IUPAC5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile
SMILESCC(C)CC(=O)N1CCC(Nc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C17H22ClN3O/c1-12(2)9-17(22)21-7-5-15(6-8-21)20-16-4-3-14(18)10-13(16)11-19/h3-4,10,12,15,20H,5-9H2,1-2H3
InChIKeySRKNBLAYZDWNFS-UHFFFAOYSA-N
MW319.84 g/mol
LogP3.66
Rot. Bonds4

About 5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile

5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile (PubChem CID 133305607) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is 5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile
PubChem CID133305607
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile
SMILESCC(C)CC(=O)N1CCC(Nc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C17H22ClN3O/c1-12(2)9-17(22)21-7-5-15(6-8-21)20-16-4-3-14(18)10-13(16)11-19/h3-4,10,12,15,20H,5-9H2,1-2H3
InChIKeySRKNBLAYZDWNFS-UHFFFAOYSA-N
XLogP3.66
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one
CID 5030515
5-chloro-2-(cyclopropylamino)benzonitrile
CID 62494157
5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 62493841
1-(2,5-dichlorophenyl)-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
CID 47090143
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
CID 39967639
5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
CID 97350219
2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168542836
5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile
CID 133417699
2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169339178
4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 43681516
N-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 25239469
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile (CID 133305607) is 5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile is CC(C)CC(=O)N1CCC(Nc2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile?
The InChIKey is SRKNBLAYZDWNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-12(2)9-17(22)21-7-5-15(6-8-21)20-16-4-3-14(18)10-13(16)11-19/h3-4,10,12,15,20H,5-9H2,1-2H3.
What are the key properties of 5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile?
5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile has a molecular weight of 319.84 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 133305607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).