3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide

C20H21N3O — CID 110405088

IUPAC3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
SMILESN#Cc1cccc(C(=O)NCc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C20H21N3O/c21-14-17-5-4-6-18(13-17)20(24)22-15-16-7-9-19(10-8-16)23-11-2-1-3-12-23/h4-10,13H,1-3,11-12,15H2,(H,22,24)
InChIKeyJESGVAAGHCBONV-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.48
Rot. Bonds4

About 3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide

3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide (PubChem CID 110405088) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
PubChem CID110405088
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
SMILESN#Cc1cccc(C(=O)NCc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C20H21N3O/c21-14-17-5-4-6-18(13-17)20(24)22-15-16-7-9-19(10-8-16)23-11-2-1-3-12-23/h4-10,13H,1-3,11-12,15H2,(H,22,24)
InChIKeyJESGVAAGHCBONV-UHFFFAOYSA-N
XLogP3.48
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736275
N-[(4-aminophenyl)methyl]-3-cyanobenzamide
CID 60893168
3-cyano-N-(3-piperidin-1-ylphenyl)benzamide
CID 110362112
N-[(4-piperidin-1-ylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704007
3-cyano-N-[[4-(furan-3-yl)phenyl]methyl]benzamide
CID 119103306
3-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 110712456
3-morpholin-4-ylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 99258291
2-[(3-cyanobenzoyl)amino]-5-piperidin-1-ylbenzamide
CID 167822035
3-cyano-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]benzamide
CID 32584541
3-morpholin-4-ylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 50944620
1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 38275681
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide
CID 108736551

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide?
The IUPAC name of 3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide (CID 110405088) is 3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for 3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide?
The canonical SMILES for 3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide is N#Cc1cccc(C(=O)NCc2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of 3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide?
The InChIKey is JESGVAAGHCBONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c21-14-17-5-4-6-18(13-17)20(24)22-15-16-7-9-19(10-8-16)23-11-2-1-3-12-23/h4-10,13H,1-3,11-12,15H2,(H,22,24).
What are the key properties of 3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide?
3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide has a molecular weight of 319.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 110405088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).