N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide

C21H18N4O2 — CID 108924009

IUPACN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide
SMILESN#CCC(=O)Nc1cccc(CNC(=O)c2ccc(-n3cccc3)cc2)c1
InChIInChI=1S/C21H18N4O2/c22-11-10-20(26)24-18-5-3-4-16(14-18)15-23-21(27)17-6-8-19(9-7-17)25-12-1-2-13-25/h1-9,12-14H,10,15H2,(H,23,27)(H,24,26)
InChIKeyFIDQWBBJLGCLHF-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.26
Rot. Bonds6

About N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide

N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide (PubChem CID 108924009) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide
PubChem CID108924009
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC NameN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide
SMILESN#CCC(=O)Nc1cccc(CNC(=O)c2ccc(-n3cccc3)cc2)c1
InChIInChI=1S/C21H18N4O2/c22-11-10-20(26)24-18-5-3-4-16(14-18)15-23-21(27)17-6-8-19(9-7-17)25-12-1-2-13-25/h1-9,12-14H,10,15H2,(H,23,27)(H,24,26)
InChIKeyFIDQWBBJLGCLHF-UHFFFAOYSA-N
XLogP3.26
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide
CID 108923881
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108924079
tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate
CID 108921314
2-cyano-N-(4-pyrrol-1-ylphenyl)acetamide
CID 110470122
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849
2-cyano-N-[3-[[[2-(4-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924129
2-cyano-N-[3-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924113
N-[(4-cyanophenyl)methyl]-4-pyrrol-1-ylbenzamide
CID 134035332
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide
CID 108924063
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]pyrazine-2-carboxamide
CID 108924075
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 55801473

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide (CID 108924009) is N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide is N#CCC(=O)Nc1cccc(CNC(=O)c2ccc(-n3cccc3)cc2)c1.
What is the InChIKey of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide?
The InChIKey is FIDQWBBJLGCLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c22-11-10-20(26)24-18-5-3-4-16(14-18)15-23-21(27)17-6-8-19(9-7-17)25-12-1-2-13-25/h1-9,12-14H,10,15H2,(H,23,27)(H,24,26).
What are the key properties of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide?
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide has a molecular weight of 358.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 108924009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).