3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide

C20H30N2O7 — CID 166894289

IUPAC3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide
SMILESCC(=O)c1c(C)c(C(=O)NCC(O)CO)c(C)c(N(CC(O)CO)C(C)=O)c1C
InChIInChI=1S/C20H30N2O7/c1-10-17(13(4)25)11(2)19(22(14(5)26)7-16(28)9-24)12(3)18(10)20(29)21-6-15(27)8-23/h15-16,23-24,27-28H,6-9H2,1-5H3,(H,21,29)
InChIKeyKMAQDWLKWKAHBF-UHFFFAOYSA-N
MW410.47 g/mol
LogP-0.40
Rot. Bonds9

About 3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide

3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide (PubChem CID 166894289) has the molecular formula C20H30N2O7 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide.

Molecular Properties

Compound Name3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide
PubChem CID166894289
Molecular FormulaC20H30N2O7
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Name3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide
SMILESCC(=O)c1c(C)c(C(=O)NCC(O)CO)c(C)c(N(CC(O)CO)C(C)=O)c1C
InChIInChI=1S/C20H30N2O7/c1-10-17(13(4)25)11(2)19(22(14(5)26)7-16(28)9-24)12(3)18(10)20(29)21-6-15(27)8-23/h15-16,23-24,27-28H,6-9H2,1-5H3,(H,21,29)
InChIKeyKMAQDWLKWKAHBF-UHFFFAOYSA-N
XLogP-0.40
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide
CID 166894242
5-[acetyl-[(2R)-2,3-dihydroxypropyl]amino]-1-N,3-N-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 73416157
N-(2,3-dihydroxypropyl)-2,3,4,5,6-pentamethylbenzamide
CID 66176629
3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
CID 20829123
3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide
CID 153399209
5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide
CID 143854273
3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide
CID 18429229
5-acetamido-1-N-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 90134251
5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl)benzene-1,3-dicarboxamide
CID 87811802
5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 58121363
5-[acetyl-[3-[N-acetyl-3,5-bis[bis(2-hydroxyethyl)carbamoyl]-2,4,6-trimethylanilino]-2-hydroxypropyl]amino]-1-N,1-N,3-N,3-N-tetrakis(2-hydroxyethyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide;ethane
CID 143854239
5-[acetyl-[5-[N-acetyl-3,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-trimethylanilino]-2,3,4-trihydroxypentyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-1-N,3-N,2,4,6-pentamethylbenzene-1,3-dicarboxamide;ethane
CID 143854294

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide?
The IUPAC name of 3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide (CID 166894289) is 3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide.
What is the SMILES notation for 3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide?
The canonical SMILES for 3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide is CC(=O)c1c(C)c(C(=O)NCC(O)CO)c(C)c(N(CC(O)CO)C(C)=O)c1C.
What is the InChIKey of 3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide?
The InChIKey is KMAQDWLKWKAHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O7/c1-10-17(13(4)25)11(2)19(22(14(5)26)7-16(28)9-24)12(3)18(10)20(29)21-6-15(27)8-23/h15-16,23-24,27-28H,6-9H2,1-5H3,(H,21,29).
What are the key properties of 3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide?
3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide has a molecular weight of 410.47 g/mol, XLogP of -0.40, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide is sourced from PubChem (CID 166894289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).