N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide

C19H31N3O7 — CID 145463768

IUPACN-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide
SMILESCc1c(CNCC(O)CO)c(C)c(C(=O)NCC(O)CO)c(C)c1NC(=O)CO
InChIInChI=1S/C19H31N3O7/c1-10-15(6-20-4-13(26)7-23)11(2)18(22-16(28)9-25)12(3)17(10)19(29)21-5-14(27)8-24/h13-14,20,23-27H,4-9H2,1-3H3,(H,21,29)(H,22,28)
InChIKeyJGFDUAXVOBQIGJ-UHFFFAOYSA-N
MW413.47 g/mol
LogP-1.93
Rot. Bonds11

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

N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide (PubChem CID 145463768) has the molecular formula C19H31N3O7 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide
PubChem CID145463768
Molecular FormulaC19H31N3O7
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC NameN-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide
SMILESCc1c(CNCC(O)CO)c(C)c(C(=O)NCC(O)CO)c(C)c1NC(=O)CO
InChIInChI=1S/C19H31N3O7/c1-10-15(6-20-4-13(26)7-23)11(2)18(22-16(28)9-25)12(3)17(10)19(29)21-5-14(27)8-24/h13-14,20,23-27H,4-9H2,1-3H3,(H,21,29)(H,22,28)
InChIKeyJGFDUAXVOBQIGJ-UHFFFAOYSA-N
XLogP-1.93
TPSA171.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 5-1.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydroxypropyl)formamide;N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-2,4,5,6-tetramethylbenzamide;ethane
CID 153399212
N-(2,3-dihydroxypropyl)-2,3,4,5,6-pentamethylbenzamide
CID 66176629
3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-5-[(2-hydroxyacetyl)amino]-1-N-(2-hydroxyethyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide
CID 89193745
[3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane
CID 143798999
3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]propyl N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane
CID 143798993
3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 59413918
1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide
CID 91235346
1-N,3-N-bis(2,3-dihydroxypropyl)-4-ethyl-2,5,6-trimethylbenzene-1,3-dicarboxamide
CID 135179145
1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 42611024
3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 25060711
3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]ethyl]amino]ethyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide;3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]ethyl]amino]ethyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
CID 161237278
1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(methylamino)benzene-1,3-dicarboxamide
CID 88523653

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide (CID 145463768) is N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide is Cc1c(CNCC(O)CO)c(C)c(C(=O)NCC(O)CO)c(C)c1NC(=O)CO.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide?
The InChIKey is JGFDUAXVOBQIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O7/c1-10-15(6-20-4-13(26)7-23)11(2)18(22-16(28)9-25)12(3)17(10)19(29)21-5-14(27)8-24/h13-14,20,23-27H,4-9H2,1-3H3,(H,21,29)(H,22,28).
What are the key properties of N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide?
N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide has a molecular weight of 413.47 g/mol, XLogP of -1.93, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide is sourced from PubChem (CID 145463768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).