3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide

C20H17N3O — CID 56725041

IUPAC3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(C#N)c1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C20H17N3O/c1-15(22-20(24)18-6-4-5-16(13-18)14-21)17-7-9-19(10-8-17)23-11-2-3-12-23/h2-13,15H,1H3,(H,22,24)
InChIKeyDIHWSUSYMTVZDA-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.84
Rot. Bonds4

About 3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide

3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide (PubChem CID 56725041) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide
PubChem CID56725041
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(C#N)c1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C20H17N3O/c1-15(22-20(24)18-6-4-5-16(13-18)14-21)17-7-9-19(10-8-17)23-11-2-3-12-23/h2-13,15H,1H3,(H,22,24)
InChIKeyDIHWSUSYMTVZDA-UHFFFAOYSA-N
XLogP3.84
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-cyano-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
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N-[(1R)-1-(4-cyanophenyl)ethyl]-3-hydroxybenzamide
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N-[1-(4-methylphenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 55577942
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
CID 18143433
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
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3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide?
The IUPAC name of 3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide (CID 56725041) is 3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide?
The canonical SMILES for 3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide is CC(NC(=O)c1cccc(C#N)c1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of 3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide?
The InChIKey is DIHWSUSYMTVZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-15(22-20(24)18-6-4-5-16(13-18)14-21)17-7-9-19(10-8-17)23-11-2-3-12-23/h2-13,15H,1H3,(H,22,24).
What are the key properties of 3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide?
3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide has a molecular weight of 315.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 56725041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).