2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide

C12H18N2O5 — CID 168595303

IUPAC2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide
SMILESCOc1cc(NCC(O)CO)c(C(N)=O)cc1OC
InChIInChI=1S/C12H18N2O5/c1-18-10-3-8(12(13)17)9(4-11(10)19-2)14-5-7(16)6-15/h3-4,7,14-16H,5-6H2,1-2H3,(H2,13,17)
InChIKeyIXPOKULKQBTKGM-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.43
Rot. Bonds7

About 2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide

2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide (PubChem CID 168595303) has the molecular formula C12H18N2O5 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide
PubChem CID168595303
Molecular FormulaC12H18N2O5
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide
SMILESCOc1cc(NCC(O)CO)c(C(N)=O)cc1OC
InChIInChI=1S/C12H18N2O5/c1-18-10-3-8(12(13)17)9(4-11(10)19-2)14-5-7(16)6-15/h3-4,7,14-16H,5-6H2,1-2H3,(H2,13,17)
InChIKeyIXPOKULKQBTKGM-UHFFFAOYSA-N
XLogP-0.43
TPSA114.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide
CID 168640651
5-chloro-2-(2,3-dihydroxypropylamino)benzamide
CID 168593745
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111
methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate
CID 168593933
3-(2,3-difluoro-5-methoxy-4-methylanilino)propane-1,2-diol
CID 168593831
4,5-dimethoxy-2-(2-phenylethylamino)benzamide
CID 141146407
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide
CID 119307644
3-amino-4-(2,3-dihydroxypropylamino)benzamide
CID 66176345
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]amino]-4,5-dimethoxybenzamide
CID 94811357
2-[[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]amino]-4,5-dimethoxybenzamide
CID 94811360

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide?
The IUPAC name of 2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide (CID 168595303) is 2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide is COc1cc(NCC(O)CO)c(C(N)=O)cc1OC.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide?
The InChIKey is IXPOKULKQBTKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-18-10-3-8(12(13)17)9(4-11(10)19-2)14-5-7(16)6-15/h3-4,7,14-16H,5-6H2,1-2H3,(H2,13,17).
What are the key properties of 2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide?
2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide has a molecular weight of 270.29 g/mol, XLogP of -0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide is sourced from PubChem (CID 168595303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).