(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide

C16H13N3O — CID 38072631

IUPAC(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESN#CCc1ccc(NC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C16H13N3O/c17-10-9-13-3-6-15(7-4-13)19-16(20)8-5-14-2-1-11-18-12-14/h1-8,11-12H,9H2,(H,19,20)/b8-5+
InChIKeyZOHKFUVBTWSBJK-VMPITWQZSA-N
MW263.30 g/mol
LogP2.80
Rot. Bonds4

About (E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 38072631) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is (E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID38072631
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESN#CCc1ccc(NC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C16H13N3O/c17-10-9-13-3-6-15(7-4-13)19-16(20)8-5-14-2-1-11-18-12-14/h1-8,11-12H,9H2,(H,19,20)/b8-5+
InChIKeyZOHKFUVBTWSBJK-VMPITWQZSA-N
XLogP2.80
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
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-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193784
3-pyridin-3-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 171152896
N-[4-[ethyl(propan-2-yl)amino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 74659842
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114
(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9260813
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 26375311
(E)-N-(3-chlorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148186
2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43358291
2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 77003813
N-[4-(4-ethoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978968
(E)-N-[4-(4-ethoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978966
(E)-N-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 51092375

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide (CID 38072631) is (E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide is N#CCc1ccc(NC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is ZOHKFUVBTWSBJK-VMPITWQZSA-N. The full InChI is InChI=1S/C16H13N3O/c17-10-9-13-3-6-15(7-4-13)19-16(20)8-5-14-2-1-11-18-12-14/h1-8,11-12H,9H2,(H,19,20)/b8-5+.
What are the key properties of (E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 263.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 38072631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).