(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide

C16H19N3O2 — CID 108923829

IUPAC(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide
SMILESCC/C(C)=C/C(=O)Nc1ccccc1CNC(=O)CC#N
InChIInChI=1S/C16H19N3O2/c1-3-12(2)10-16(21)19-14-7-5-4-6-13(14)11-18-15(20)8-9-17/h4-7,10H,3,8,11H2,1-2H3,(H,18,20)(H,19,21)/b12-10+
InChIKeyCQDOQFHHGIFHTN-ZRDIBKRKSA-N
MW285.35 g/mol
LogP2.51
Rot. Bonds6

About (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide

(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide (PubChem CID 108923829) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide
PubChem CID108923829
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide
SMILESCC/C(C)=C/C(=O)Nc1ccccc1CNC(=O)CC#N
InChIInChI=1S/C16H19N3O2/c1-3-12(2)10-16(21)19-14-7-5-4-6-13(14)11-18-15(20)8-9-17/h4-7,10H,3,8,11H2,1-2H3,(H,18,20)(H,19,21)/b12-10+
InChIKeyCQDOQFHHGIFHTN-ZRDIBKRKSA-N
XLogP2.51
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide
CID 108923827
tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918264
N-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923717
2-cyano-N-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]acetamide
CID 108923793
2-chloro-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923501
(E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide
CID 108923814
2-cyano-N-[2-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923654
2-cyano-N-[2-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923594
2-cyano-N-[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923722
2-cyano-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]acetamide
CID 108923450
N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 108923757
ethyl [4-[[2-[[[(E)-3-methylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931861

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide?
The IUPAC name of (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide (CID 108923829) is (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide?
The canonical SMILES for (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide is CC/C(C)=C/C(=O)Nc1ccccc1CNC(=O)CC#N.
What is the InChIKey of (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide?
The InChIKey is CQDOQFHHGIFHTN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-12(2)10-16(21)19-14-7-5-4-6-13(14)11-18-15(20)8-9-17/h4-7,10H,3,8,11H2,1-2H3,(H,18,20)(H,19,21)/b12-10+.
What are the key properties of (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide?
(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide has a molecular weight of 285.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide is sourced from PubChem (CID 108923829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).