3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide

C18H18N2O5 — CID 108571729

IUPAC3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
SMILESO=C(/C=C/c1ccccc1)NCCNC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H18N2O5/c21-14-10-13(11-15(22)17(14)24)18(25)20-9-8-19-16(23)7-6-12-4-2-1-3-5-12/h1-7,10-11,21-22,24H,8-9H2,(H,19,23)(H,20,25)/b7-6+
InChIKeyRYYCUZBGXPLDND-VOTSOKGWSA-N
MW342.35 g/mol
LogP1.36
Rot. Bonds6

About 3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide

3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide (PubChem CID 108571729) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
PubChem CID108571729
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
SMILESO=C(/C=C/c1ccccc1)NCCNC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H18N2O5/c21-14-10-13(11-15(22)17(14)24)18(25)20-9-8-19-16(23)7-6-12-4-2-1-3-5-12/h1-7,10-11,21-22,24H,8-9H2,(H,19,23)(H,20,25)/b7-6+
InChIKeyRYYCUZBGXPLDND-VOTSOKGWSA-N
XLogP1.36
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108571411
3-fluoro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108574693
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
2,3,4-trifluoro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108574409
N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]pyridine-2-carboxamide
CID 108574860
(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 107833894
N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 108573647
N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540173
N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 32968682
2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide
CID 108571808
3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
CID 108573771

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide (CID 108571729) is 3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide is O=C(/C=C/c1ccccc1)NCCNC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide?
The InChIKey is RYYCUZBGXPLDND-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-14-10-13(11-15(22)17(14)24)18(25)20-9-8-19-16(23)7-6-12-4-2-1-3-5-12/h1-7,10-11,21-22,24H,8-9H2,(H,19,23)(H,20,25)/b7-6+.
What are the key properties of 3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide?
3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide has a molecular weight of 342.35 g/mol, XLogP of 1.36, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide is sourced from PubChem (CID 108571729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).