N-(3-acetamidopropyl)-2,3-dihydroxybenzamide

C12H16N2O4 — CID 144546819

IUPACN-(3-acetamidopropyl)-2,3-dihydroxybenzamide
SMILESCC(=O)NCCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C12H16N2O4/c1-8(15)13-6-3-7-14-12(18)9-4-2-5-10(16)11(9)17/h2,4-5,16-17H,3,6-7H2,1H3,(H,13,15)(H,14,18)
InChIKeyPKJIVJIPXCDFIE-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.35
Rot. Bonds5

About N-(3-acetamidopropyl)-2,3-dihydroxybenzamide

N-(3-acetamidopropyl)-2,3-dihydroxybenzamide (PubChem CID 144546819) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(3-acetamidopropyl)-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-(3-acetamidopropyl)-2,3-dihydroxybenzamide
PubChem CID144546819
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(3-acetamidopropyl)-2,3-dihydroxybenzamide
SMILESCC(=O)NCCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C12H16N2O4/c1-8(15)13-6-3-7-14-12(18)9-4-2-5-10(16)11(9)17/h2,4-5,16-17H,3,6-7H2,1H3,(H,13,15)(H,14,18)
InChIKeyPKJIVJIPXCDFIE-UHFFFAOYSA-N
XLogP0.35
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide
CID 90364861
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385
N-(3-acetamidopropyl)-2-iodobenzamide
CID 38450093
2,3-dihydroxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 104936500
N-(2-fluoroethyl)-2,3-dihydroxybenzamide
CID 130478170
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241
N-[2-(dimethylsulfamoyl)ethyl]-2,3-dihydroxybenzamide
CID 106339701
N-[2-(butylcarbamoyl)phenyl]-2,3-dihydroxybenzamide
CID 139926551
2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)benzoyl]amino]pentyl]-1-N-methylbenzene-1,3-dicarboxamide
CID 102039466
N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide
CID 114171525
2,3-dihydroxy-N-(2-phenylethyl)benzamide
CID 22895318
2,3-dihydroxy-N-(2-hydroxypropyl)benzamide;N-[3-(3-formamidopropylamino)propyl]-2,3-dihydroxybenzamide
CID 145201876

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidopropyl)-2,3-dihydroxybenzamide?
The IUPAC name of N-(3-acetamidopropyl)-2,3-dihydroxybenzamide (CID 144546819) is N-(3-acetamidopropyl)-2,3-dihydroxybenzamide.
What is the SMILES notation for N-(3-acetamidopropyl)-2,3-dihydroxybenzamide?
The canonical SMILES for N-(3-acetamidopropyl)-2,3-dihydroxybenzamide is CC(=O)NCCCNC(=O)c1cccc(O)c1O.
What is the InChIKey of N-(3-acetamidopropyl)-2,3-dihydroxybenzamide?
The InChIKey is PKJIVJIPXCDFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(15)13-6-3-7-14-12(18)9-4-2-5-10(16)11(9)17/h2,4-5,16-17H,3,6-7H2,1H3,(H,13,15)(H,14,18).
What are the key properties of N-(3-acetamidopropyl)-2,3-dihydroxybenzamide?
N-(3-acetamidopropyl)-2,3-dihydroxybenzamide has a molecular weight of 252.27 g/mol, XLogP of 0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidopropyl)-2,3-dihydroxybenzamide is sourced from PubChem (CID 144546819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).