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

C16H15NO3 — CID 23275357

IUPAC(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C\c1ccc(O)c(O)c1)NCc1ccccc1
InChIInChI=1S/C16H15NO3/c18-14-8-6-12(10-15(14)19)7-9-16(20)17-11-13-4-2-1-3-5-13/h1-10,18-19H,11H2,(H,17,20)/b9-7-
InChIKeyJBDQTGJGXFAHIQ-CLFYSBASSA-N
MW269.30 g/mol
LogP2.43
Rot. Bonds4

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

(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 23275357) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID23275357
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C\c1ccc(O)c(O)c1)NCc1ccccc1
InChIInChI=1S/C16H15NO3/c18-14-8-6-12(10-15(14)19)7-9-16(20)17-11-13-4-2-1-3-5-13/h1-10,18-19H,11H2,(H,17,20)/b9-7-
InChIKeyJBDQTGJGXFAHIQ-CLFYSBASSA-N
XLogP2.43
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
(2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 158517150
3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide
CID 54121370
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
(2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 92529126
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide
CID 11449811
(E)-N-benzyl-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 6019548
(E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide
CID 175809323
(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932
(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 15086373
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 23275357) is (Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide is O=C(/C=C\c1ccc(O)c(O)c1)NCc1ccccc1.
What is the InChIKey of (Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is JBDQTGJGXFAHIQ-CLFYSBASSA-N. The full InChI is InChI=1S/C16H15NO3/c18-14-8-6-12(10-15(14)19)7-9-16(20)17-11-13-4-2-1-3-5-13/h1-10,18-19H,11H2,(H,17,20)/b9-7-.
What are the key properties of (Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 269.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 23275357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).