3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide

C13H18N2O5 — CID 103956666

IUPAC3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
SMILESCOCCNC(=O)CCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18N2O5/c1-20-7-6-14-12(18)4-5-15-13(19)9-2-3-10(16)11(17)8-9/h2-3,8,16-17H,4-7H2,1H3,(H,14,18)(H,15,19)
InChIKeyYWNNKNIJLHQMAE-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.02
Rot. Bonds7

About 3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide

3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide (PubChem CID 103956666) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
PubChem CID103956666
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
SMILESCOCCNC(=O)CCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18N2O5/c1-20-7-6-14-12(18)4-5-15-13(19)9-2-3-10(16)11(17)8-9/h2-3,8,16-17H,4-7H2,1H3,(H,14,18)(H,15,19)
InChIKeyYWNNKNIJLHQMAE-UHFFFAOYSA-N
XLogP-0.02
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
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'}

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Related Compounds

4-hydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]-3-methylbenzamide
CID 103956667
3,4-dihydroxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]benzamide
CID 177473805
N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide
CID 103955611
4-tert-butyl-N-[3-(3-methoxypropylamino)-3-oxopropyl]benzamide
CID 4062495
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790
3,4-dihydroxy-N-methoxybenzamide
CID 103956380
N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 51092478
3-fluoro-N-[2-(3-methoxypropanoylamino)ethyl]-4-methylbenzamide
CID 51108496
3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103957337
5,6-dichloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]pyridine-3-carboxamide
CID 115590920
3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide
CID 107728714
5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
CID 107728107

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide (CID 103956666) is 3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide is COCCNC(=O)CCNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide?
The InChIKey is YWNNKNIJLHQMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-20-7-6-14-12(18)4-5-15-13(19)9-2-3-10(16)11(17)8-9/h2-3,8,16-17H,4-7H2,1H3,(H,14,18)(H,15,19).
What are the key properties of 3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide?
3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide has a molecular weight of 282.30 g/mol, XLogP of -0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide is sourced from PubChem (CID 103956666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).