N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide

C15H17N3O3 — CID 108924089

IUPACN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)NCc1cccc(NC(=O)CC#N)c1
InChIInChI=1S/C15H17N3O3/c1-11(19)5-6-14(20)17-10-12-3-2-4-13(9-12)18-15(21)7-8-16/h2-4,9H,5-7,10H2,1H3,(H,17,20)(H,18,21)
InChIKeyPWVBBEGLVIHCBI-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.52
Rot. Bonds7

About N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide

N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide (PubChem CID 108924089) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide.

Molecular Properties

Compound NameN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
PubChem CID108924089
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)NCc1cccc(NC(=O)CC#N)c1
InChIInChI=1S/C15H17N3O3/c1-11(19)5-6-14(20)17-10-12-3-2-4-13(9-12)18-15(21)7-8-16/h2-4,9H,5-7,10H2,1H3,(H,17,20)(H,18,21)
InChIKeyPWVBBEGLVIHCBI-UHFFFAOYSA-N
XLogP1.52
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[3-[[[2-(4-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924129
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108924079
4-oxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]pentanamide
CID 108934610
2-cyano-N-[3-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924113
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849
4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide
CID 108923881
N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide
CID 108924026
2-cyano-N-[3-[[[2-(2-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923951
3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923896
N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923902
2-cyano-N-[3-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetamide
CID 108924219

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide?
The IUPAC name of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide (CID 108924089) is N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide.
What is the SMILES notation for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide?
The canonical SMILES for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide is CC(=O)CCC(=O)NCc1cccc(NC(=O)CC#N)c1.
What is the InChIKey of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide?
The InChIKey is PWVBBEGLVIHCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11(19)5-6-14(20)17-10-12-3-2-4-13(9-12)18-15(21)7-8-16/h2-4,9H,5-7,10H2,1H3,(H,17,20)(H,18,21).
What are the key properties of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide?
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide has a molecular weight of 287.32 g/mol, XLogP of 1.52, 7 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-oxopentanamide is sourced from PubChem (CID 108924089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).