N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide

C18H19N3O6 — CID 108539253

IUPACN-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide
SMILESO=C(CNC(=O)c1ccccc1)NCCNC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H19N3O6/c22-13-8-12(9-14(23)16(13)25)18(27)20-7-6-19-15(24)10-21-17(26)11-4-2-1-3-5-11/h1-5,8-9,22-23,25H,6-7,10H2,(H,19,24)(H,20,27)(H,21,26)
InChIKeyFXZYSFPIEXUCLY-UHFFFAOYSA-N
MW373.37 g/mol
LogP0.08
Rot. Bonds7

About N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide

N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide (PubChem CID 108539253) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide
PubChem CID108539253
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC NameN-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide
SMILESO=C(CNC(=O)c1ccccc1)NCCNC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H19N3O6/c22-13-8-12(9-14(23)16(13)25)18(27)20-7-6-19-15(24)10-21-17(26)11-4-2-1-3-5-11/h1-5,8-9,22-23,25H,6-7,10H2,(H,19,24)(H,20,27)(H,21,26)
InChIKeyFXZYSFPIEXUCLY-UHFFFAOYSA-N
XLogP0.08
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

Analyze N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-aminoethylamino)-2-oxoethyl]benzamide;hydrochloride
CID 119384286
N-[2-[[2-[4-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]butylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 101335616
N-[2-[(2-benzamidoacetyl)amino]ethyl]-2,4-difluorobenzamide
CID 108571301
N-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]benzamide
CID 62658623
N-[2-[(3-fluorobenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540166
N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540173
3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide
CID 108540134
3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108571729
N-[2-[3-(methylamino)propylamino]-2-oxoethyl]benzamide;hydrochloride
CID 119432544
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
4-(aminomethyl)-N-[3-[(2-benzamidoacetyl)amino]propyl]benzamide
CID 82097377
N-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]benzamide
CID 27770371

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide (CID 108539253) is N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide is O=C(CNC(=O)c1ccccc1)NCCNC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide?
The InChIKey is FXZYSFPIEXUCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c22-13-8-12(9-14(23)16(13)25)18(27)20-7-6-19-15(24)10-21-17(26)11-4-2-1-3-5-11/h1-5,8-9,22-23,25H,6-7,10H2,(H,19,24)(H,20,27)(H,21,26).
What are the key properties of N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide?
N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide has a molecular weight of 373.37 g/mol, XLogP of 0.08, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 108539253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).