3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide

C19H19N3O — CID 82179569

IUPAC3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESN#CCc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C19H19N3O/c20-11-10-15-4-3-5-16(14-15)19(23)21-17-6-8-18(9-7-17)22-12-1-2-13-22/h3-9,14H,1-2,10,12-13H2,(H,21,23)
InChIKeyBKVICQJIJCGUOZ-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.61
Rot. Bonds4

About 3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide

3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 82179569) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID82179569
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESN#CCc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C19H19N3O/c20-11-10-15-4-3-5-16(14-15)19(23)21-17-6-8-18(9-7-17)22-12-1-2-13-22/h3-9,14H,1-2,10,12-13H2,(H,21,23)
InChIKeyBKVICQJIJCGUOZ-UHFFFAOYSA-N
XLogP3.61
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
CID 84589175
3-phenylmethoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2275832
3-(cyanomethyl)-N-(4-methoxyphenyl)benzamide
CID 82179539
3-(piperidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 109052099
N-[4-(azepan-1-yl)phenyl]-3-phenoxybenzamide
CID 7582084
3-(cyanomethyl)-N-(3,5-dimethylphenyl)benzamide
CID 82179559
3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109056053
N-(4-piperidin-1-ylphenyl)-3-propoxybenzamide
CID 2894189
3-N-tert-butyl-1-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109056054
3-(2-methylpropoxy)-N-(4-piperidin-1-ylphenyl)benzamide
CID 7491837
N-[4-(4-pyrrolidin-1-ylanilino)phenyl]benzamide
CID 112988758
1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109056231

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 82179569) is 3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide is N#CCc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of 3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is BKVICQJIJCGUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c20-11-10-15-4-3-5-16(14-15)19(23)21-17-6-8-18(9-7-17)22-12-1-2-13-22/h3-9,14H,1-2,10,12-13H2,(H,21,23).
What are the key properties of 3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide?
3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 305.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 82179569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).