N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide

C14H14N2O6 — CID 108538997

IUPACN-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide
SMILESO=C(NCCNC(=O)c1ccco1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H14N2O6/c17-9-6-8(7-10(18)12(9)19)13(20)15-3-4-16-14(21)11-2-1-5-22-11/h1-2,5-7,17-19H,3-4H2,(H,15,20)(H,16,21)
InChIKeyQLTSVDQXSMITPD-UHFFFAOYSA-N
MW306.27 g/mol
LogP0.56
Rot. Bonds5

About N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide

N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide (PubChem CID 108538997) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide
PubChem CID108538997
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC NameN-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide
SMILESO=C(NCCNC(=O)c1ccco1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H14N2O6/c17-9-6-8(7-10(18)12(9)19)13(20)15-3-4-16-14(21)11-2-1-5-22-11/h1-2,5-7,17-19H,3-4H2,(H,15,20)(H,16,21)
InChIKeyQLTSVDQXSMITPD-UHFFFAOYSA-N
XLogP0.56
TPSA132.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.56
H-Bond Donors ≤ 55
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'}

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Related Compounds

N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]furan-2-carboxamide
CID 6490902
N-[2-[(4-phenylbenzoyl)amino]ethyl]furan-2-carboxamide
CID 30797782
N-[2-[(4-ethylbenzoyl)amino]ethyl]furan-2-carboxamide
CID 134052250
N-[10-(furan-2-carbonylamino)decyl]furan-2-carboxamide
CID 3147438
N-[2-[(2-chloroacetyl)amino]ethyl]furan-2-carboxamide
CID 108571159
N-[2-(3-aminopropanoylamino)ethyl]furan-2-carboxamide;hydrochloride
CID 119278257
N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540173
N-[2-(2-hydroxyethylamino)ethyl]furan-2-carboxamide
CID 3155965
N-(4-aminobutyl)furan-2-carboxamide
CID 14423349
3-(furan-2-carbonylamino)propanoic acid
CID 762504
N-(5-bromopentyl)furan-2-carboxamide
CID 107322078
N-[2-[(3-fluorobenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540166

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide (CID 108538997) is N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide is O=C(NCCNC(=O)c1ccco1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide?
The InChIKey is QLTSVDQXSMITPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c17-9-6-8(7-10(18)12(9)19)13(20)15-3-4-16-14(21)11-2-1-5-22-11/h1-2,5-7,17-19H,3-4H2,(H,15,20)(H,16,21).
What are the key properties of N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide?
N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide has a molecular weight of 306.27 g/mol, XLogP of 0.56, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 108538997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).