3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide

C9H10I3N3O — CID 22102040

IUPAC3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide
SMILESNCCNC(=O)c1c(I)cc(I)c(N)c1I
InChIInChI=1S/C9H10I3N3O/c10-4-3-5(11)8(14)7(12)6(4)9(16)15-2-1-13/h3H,1-2,13-14H2,(H,15,16)
InChIKeyDIOXFZSBNORKJS-UHFFFAOYSA-N
MW556.91 g/mol
LogP1.77
Rot. Bonds3

About 3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide

3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide (PubChem CID 22102040) has the molecular formula C9H10I3N3O and a molecular weight of 556.91 g/mol. Its IUPAC name is 3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide.

Molecular Properties

Compound Name3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide
PubChem CID22102040
Molecular FormulaC9H10I3N3O
Molecular Weight556.91 g/mol
Exact Mass556.80
IUPAC Name3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide
SMILESNCCNC(=O)c1c(I)cc(I)c(N)c1I
InChIInChI=1S/C9H10I3N3O/c10-4-3-5(11)8(14)7(12)6(4)9(16)15-2-1-13/h3H,1-2,13-14H2,(H,15,16)
InChIKeyDIOXFZSBNORKJS-UHFFFAOYSA-N
XLogP1.77
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.91
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N,5-N-tris(2-aminoethyl)benzene-1,3,5-tricarboxamide
CID 23569595
sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate
CID 137321597
N-(2-aminoethyl)-3,5-dibromobenzamide
CID 107971787
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate
CID 87617335
3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 19777538
N-(2-aminoethyl)-3-iodo-5-(trifluoromethyl)benzamide
CID 119384158
4-amino-N-(2-aminoethyl)-2-bromobenzamide
CID 110487153
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655
4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid
CID 24836090
3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 22754093
N-(2-aminoethyl)-2,4,6-trichloropyridine-3-carboxamide
CID 86720558

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide?
The IUPAC name of 3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide (CID 22102040) is 3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide.
What is the SMILES notation for 3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide?
The canonical SMILES for 3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide is NCCNC(=O)c1c(I)cc(I)c(N)c1I.
What is the InChIKey of 3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide?
The InChIKey is DIOXFZSBNORKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10I3N3O/c10-4-3-5(11)8(14)7(12)6(4)9(16)15-2-1-13/h3H,1-2,13-14H2,(H,15,16).
What are the key properties of 3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide?
3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide has a molecular weight of 556.91 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide is sourced from PubChem (CID 22102040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).