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

C16H17N3O2 — CID 108922647

IUPAC(E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(NC(=O)CC#N)cc1)C1CC1
InChIInChI=1S/C16H17N3O2/c1-11(12-2-3-12)10-16(21)19-14-6-4-13(5-7-14)18-15(20)8-9-17/h4-7,10,12H,2-3,8H2,1H3,(H,18,20)(H,19,21)/b11-10+
InChIKeyYAGLZUYPNKSEMA-ZHACJKMWSA-N
MW283.33 g/mol
LogP2.83
Rot. Bonds5

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

(E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide (PubChem CID 108922647) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide
PubChem CID108922647
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(NC(=O)CC#N)cc1)C1CC1
InChIInChI=1S/C16H17N3O2/c1-11(12-2-3-12)10-16(21)19-14-6-4-13(5-7-14)18-15(20)8-9-17/h4-7,10,12H,2-3,8H2,1H3,(H,18,20)(H,19,21)/b11-10+
InChIKeyYAGLZUYPNKSEMA-ZHACJKMWSA-N
XLogP2.83
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.83
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]methyl]phenyl]-3-cyclopropylbut-2-enamide
CID 108923438
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
(E)-3-cyclopropyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]but-2-enamide
CID 167944713
(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide
CID 108923827
2-cyano-N-[4-[(2-cyclohexylideneacetyl)amino]phenyl]acetamide
CID 108922639
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
3-cyclopropyl-N-pyridin-3-ylbut-2-enamide
CID 47303477
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
2-cyano-N-[4-(4-methoxypiperidin-1-yl)phenyl]acetamide
CID 90595833
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
2-cyano-N-[4-(4-hydroxybenzoyl)phenyl]acetamide
CID 168522198

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide?
The IUPAC name of (E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide (CID 108922647) is (E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide is C/C(=C\C(=O)Nc1ccc(NC(=O)CC#N)cc1)C1CC1.
What is the InChIKey of (E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide?
The InChIKey is YAGLZUYPNKSEMA-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11(12-2-3-12)10-16(21)19-14-6-4-13(5-7-14)18-15(20)8-9-17/h4-7,10,12H,2-3,8H2,1H3,(H,18,20)(H,19,21)/b11-10+.
What are the key properties of (E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide?
(E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide has a molecular weight of 283.33 g/mol, XLogP of 2.83, 5 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]phenyl]-3-cyclopropylbut-2-enamide is sourced from PubChem (CID 108922647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).