3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide

C21H30I3N3O7 — CID 54420398

IUPAC3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide
SMILESCCNC(=O)c1c(I)c(N(CCC(O)CO)C(C)=O)c(I)c(N(CCC(O)CO)C(C)=O)c1I
InChIInChI=1S/C21H30I3N3O7/c1-4-25-21(34)15-16(22)19(26(11(2)30)7-5-13(32)9-28)18(24)20(17(15)23)27(12(3)31)8-6-14(33)10-29/h13-14,28-29,32-33H,4-10H2,1-3H3,(H,25,34)
InChIKeyWAKCWROVFQXNCM-UHFFFAOYSA-N
MW817.20 g/mol
LogP1.44
Rot. Bonds12

About 3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide

3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide (PubChem CID 54420398) has the molecular formula C21H30I3N3O7 and a molecular weight of 817.20 g/mol. Its IUPAC name is 3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide.

Molecular Properties

Compound Name3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide
PubChem CID54420398
Molecular FormulaC21H30I3N3O7
Molecular Weight817.20 g/mol
Exact Mass816.92
IUPAC Name3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide
SMILESCCNC(=O)c1c(I)c(N(CCC(O)CO)C(C)=O)c(I)c(N(CCC(O)CO)C(C)=O)c1I
InChIInChI=1S/C21H30I3N3O7/c1-4-25-21(34)15-16(22)19(26(11(2)30)7-5-13(32)9-28)18(24)20(17(15)23)27(12(3)31)8-6-14(33)10-29/h13-14,28-29,32-33H,4-10H2,1-3H3,(H,25,34)
InChIKeyWAKCWROVFQXNCM-UHFFFAOYSA-N
XLogP1.44
TPSA150.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.20
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
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-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide
CID 18429229
5-[acetyl(propyl)amino]-2,4,6-triiodo-1-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 87572621
5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 21466702
5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-azidopropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 139483601
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-[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
acetic acid;1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 23224314
5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 24774803
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-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 158092846

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide?
The IUPAC name of 3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide (CID 54420398) is 3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide.
What is the SMILES notation for 3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide?
The canonical SMILES for 3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide is CCNC(=O)c1c(I)c(N(CCC(O)CO)C(C)=O)c(I)c(N(CCC(O)CO)C(C)=O)c1I.
What is the InChIKey of 3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide?
The InChIKey is WAKCWROVFQXNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30I3N3O7/c1-4-25-21(34)15-16(22)19(26(11(2)30)7-5-13(32)9-28)18(24)20(17(15)23)27(12(3)31)8-6-14(33)10-29/h13-14,28-29,32-33H,4-10H2,1-3H3,(H,25,34).
What are the key properties of 3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide?
3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide has a molecular weight of 817.20 g/mol, XLogP of 1.44, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide is sourced from PubChem (CID 54420398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).