2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide

C18H14FN3O2 — CID 108922820

IUPAC2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide
SMILESN#CCC(=O)Nc1cccc(NC(=O)/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C18H14FN3O2/c19-14-4-1-3-13(11-14)7-8-17(23)21-15-5-2-6-16(12-15)22-18(24)9-10-20/h1-8,11-12H,9H2,(H,21,23)(H,22,24)/b8-7+
InChIKeyACYOXVUAIKRZDU-BQYQJAHWSA-N
MW323.33 g/mol
LogP3.33
Rot. Bonds5

About 2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide

2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide (PubChem CID 108922820) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide
PubChem CID108922820
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Name2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide
SMILESN#CCC(=O)Nc1cccc(NC(=O)/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C18H14FN3O2/c19-14-4-1-3-13(11-14)7-8-17(23)21-15-5-2-6-16(12-15)22-18(24)9-10-20/h1-8,11-12H,9H2,(H,21,23)(H,22,24)/b8-7+
InChIKeyACYOXVUAIKRZDU-BQYQJAHWSA-N
XLogP3.33
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.33
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

N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide
CID 108922817
N-cyano-3-(3-fluorophenyl)prop-2-enamide
CID 79193644
4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 2677129
(E)-3-(3-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 39471692
2-cyano-N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]acetamide
CID 108924167
3-(3-fluorophenyl)-N-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 77042676
(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 46907512
(E)-N-(3-acetamidophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2671059
2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 84555269
N-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 78776344
2-cyano-N-(3-hydroxyphenyl)acetamide
CID 22099165
tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917054

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide?
The IUPAC name of 2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide (CID 108922820) is 2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide is N#CCC(=O)Nc1cccc(NC(=O)/C=C/c2cccc(F)c2)c1.
What is the InChIKey of 2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide?
The InChIKey is ACYOXVUAIKRZDU-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H14FN3O2/c19-14-4-1-3-13(11-14)7-8-17(23)21-15-5-2-6-16(12-15)22-18(24)9-10-20/h1-8,11-12H,9H2,(H,21,23)(H,22,24)/b8-7+.
What are the key properties of 2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide?
2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide has a molecular weight of 323.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide is sourced from PubChem (CID 108922820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).