N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

C17H14N2O3 — CID 87588603

IUPACN-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#CN(Cc1ccccc1)C(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H14N2O3/c18-12-19(11-14-4-2-1-3-5-14)17(22)9-7-13-6-8-15(20)16(21)10-13/h1-10,20-21H,11H2
InChIKeyTVJZLSYVCGAZQS-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.62
Rot. Bonds4

About N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 87588603) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID87588603
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC NameN-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#CN(Cc1ccccc1)C(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H14N2O3/c18-12-19(11-14-4-2-1-3-5-14)17(22)9-7-13-6-8-15(20)16(21)10-13/h1-10,20-21H,11H2
InChIKeyTVJZLSYVCGAZQS-UHFFFAOYSA-N
XLogP2.62
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195
(E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273963
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162739375
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66860062
(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66859437
4-[(E)-4-phenylbut-1-enyl]benzene-1,2-diol
CID 19968506

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 87588603) is N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide is N#CN(Cc1ccccc1)C(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is TVJZLSYVCGAZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-12-19(11-14-4-2-1-3-5-14)17(22)9-7-13-6-8-15(20)16(21)10-13/h1-10,20-21H,11H2.
What are the key properties of N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 294.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 87588603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).