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

C16H16N2O7 — CID 108540173

IUPACN-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
SMILESO=C(NCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)cc(O)c1
InChIInChI=1S/C16H16N2O7/c19-10-3-8(4-11(20)7-10)15(24)17-1-2-18-16(25)9-5-12(21)14(23)13(22)6-9/h3-7,19-23H,1-2H2,(H,17,24)(H,18,25)
InChIKeyRBUGVHOTDLULQH-UHFFFAOYSA-N
MW348.31 g/mol
LogP0.37
Rot. Bonds5

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

N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide (PubChem CID 108540173) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
PubChem CID108540173
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC NameN-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
SMILESO=C(NCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)cc(O)c1
InChIInChI=1S/C16H16N2O7/c19-10-3-8(4-11(20)7-10)15(24)17-1-2-18-16(25)9-5-12(21)14(23)13(22)6-9/h3-7,19-23H,1-2H2,(H,17,24)(H,18,25)
InChIKeyRBUGVHOTDLULQH-UHFFFAOYSA-N
XLogP0.37
TPSA159.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 50.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3,5-dihydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]benzamide
CID 108540088
N-[2-(dimethylcarbamoylamino)ethyl]-3,5-dihydroxybenzamide
CID 108575005
N-(3-chloropropyl)-3,5-dihydroxybenzamide
CID 107705954
N-butyl-3,5-dihydroxybenzamide
CID 91715801
N-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-3,5-dihydroxybenzamide
CID 108539471
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3,5-dihydroxybenzamide
CID 108542011
N-[2-[(3-fluorobenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540166
5-hydroxy-1-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 15027317
N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide
CID 108538997
N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108539253
3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide
CID 108540134
N-(6-chlorohexyl)-3,5-dihydroxybenzamide
CID 107847362

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide (CID 108540173) is N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide is O=C(NCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)cc(O)c1.
What is the InChIKey of N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide?
The InChIKey is RBUGVHOTDLULQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c19-10-3-8(4-11(20)7-10)15(24)17-1-2-18-16(25)9-5-12(21)14(23)13(22)6-9/h3-7,19-23H,1-2H2,(H,17,24)(H,18,25).
What are the key properties of N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide?
N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide has a molecular weight of 348.31 g/mol, XLogP of 0.37, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 108540173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).