(E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide

C17H19N3O2 — CID 108923438

IUPAC(E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(CNC(=O)CC#N)cc1)C1CC1
InChIInChI=1S/C17H19N3O2/c1-12(14-4-5-14)10-17(22)20-15-6-2-13(3-7-15)11-19-16(21)8-9-18/h2-3,6-7,10,14H,4-5,8,11H2,1H3,(H,19,21)(H,20,22)/b12-10+
InChIKeyAFEXKXNKGUCSFO-ZRDIBKRKSA-N
MW297.36 g/mol
LogP2.51
Rot. Bonds6

About (E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide

(E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide (PubChem CID 108923438) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide
PubChem CID108923438
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(CNC(=O)CC#N)cc1)C1CC1
InChIInChI=1S/C17H19N3O2/c1-12(14-4-5-14)10-17(22)20-15-6-2-13(3-7-15)11-19-16(21)8-9-18/h2-3,6-7,10,14H,4-5,8,11H2,1H3,(H,19,21)(H,20,22)/b12-10+
InChIKeyAFEXKXNKGUCSFO-ZRDIBKRKSA-N
XLogP2.51
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
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-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide
CID 108922647
(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide
CID 108923827
2-cyano-N-[4-[[(2-cyclopentylacetyl)amino]methyl]phenyl]acetamide
CID 108923367
(E)-3-cyclopropyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]but-2-enamide
CID 167944713
N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide
CID 108923056
N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide
CID 168523403
[3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928541
2-cyano-N-[(4-formylphenyl)methyl]acetamide
CID 88911411
2-cyano-N-[(4-fluorophenyl)methyl]acetamide
CID 4183587
2-cyano-N-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]acetamide
CID 108923308
N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-sulfanylbenzamide
CID 108923212
2-cyano-N-[[3-[(2-cyclopentylideneacetyl)amino]phenyl]methyl]acetamide
CID 108924222

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide?
The IUPAC name of (E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide (CID 108923438) is (E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide is C/C(=C\C(=O)Nc1ccc(CNC(=O)CC#N)cc1)C1CC1.
What is the InChIKey of (E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide?
The InChIKey is AFEXKXNKGUCSFO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-12(14-4-5-14)10-17(22)20-15-6-2-13(3-7-15)11-19-16(21)8-9-18/h2-3,6-7,10,14H,4-5,8,11H2,1H3,(H,19,21)(H,20,22)/b12-10+.
What are the key properties of (E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide?
(E)-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide has a molecular weight of 297.36 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-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopropylbut-2-enamide is sourced from PubChem (CID 108923438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).