4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile

C20H17ClN2O — CID 54470922

IUPAC4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(C=C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C20H17ClN2O/c21-19-9-7-18(8-10-19)20(24)23-11-1-2-17(14-23)12-15-3-5-16(13-22)6-4-15/h3-10,12H,1-2,11,14H2
InChIKeyXIHNYSZNFSAEFS-UHFFFAOYSA-N
MW336.82 g/mol
LogP4.53
Rot. Bonds2

About 4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile

4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile (PubChem CID 54470922) has the molecular formula C20H17ClN2O and a molecular weight of 336.82 g/mol. Its IUPAC name is 4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile
PubChem CID54470922
Molecular FormulaC20H17ClN2O
Molecular Weight336.82 g/mol
Exact Mass336.10
IUPAC Name4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(C=C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C20H17ClN2O/c21-19-9-7-18(8-10-19)20(24)23-11-1-2-17(14-23)12-15-3-5-16(13-22)6-4-15/h3-10,12H,1-2,11,14H2
InChIKeyXIHNYSZNFSAEFS-UHFFFAOYSA-N
XLogP4.53
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-(3-oxopiperazine-1-carbonyl)benzonitrile
CID 24699494
4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 22467982
(4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635144
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide
CID 109049196
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile
CID 75527295
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile (CID 54470922) is 4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile is N#Cc1ccc(C=C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is XIHNYSZNFSAEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O/c21-19-9-7-18(8-10-19)20(24)23-11-1-2-17(14-23)12-15-3-5-16(13-22)6-4-15/h3-10,12H,1-2,11,14H2.
What are the key properties of 4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile?
4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 336.82 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 54470922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).