N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid

C42H39I3N6O6 — CID 161334526

IUPACN-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid
SMILESNc1ccccc1N.Nc1ccccc1NC(=O)c1ccc(CO)c(I)c1.O=C(O)c1ccc(CO)c(I)c1.OCc1ccc(-c2nc3ccccc3[nH]2)cc1I
InChIInChI=1S/C14H13IN2O2.C14H11IN2O.C8H7IO3.C6H8N2/c15-11-7-9(5-6-10(11)8-18)14(19)17-13-4-2-1-3-12(13)16;15-11-7-9(5-6-10(11)8-18)14-16-12-3-1-2-4-13(12)17-14;9-7-3-5(8(11)12)1-2-6(7)4-10;7-5-3-1-2-4-6(5)8/h1-7,18H,8,16H2,(H,17,19);1-7,18H,8H2,(H,16,17);1-3,10H,4H2,(H,11,12);1-4H,7-8H2
InChIKeyVLVUNERGBRWJLU-UHFFFAOYSA-N
MW1104.52 g/mol
LogP8.28
Rot. Bonds7

About N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid

N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid (PubChem CID 161334526) has the molecular formula C42H39I3N6O6 and a molecular weight of 1104.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid
PubChem CID161334526
Molecular FormulaC42H39I3N6O6
Molecular Weight1104.52 g/mol
Exact Mass1104.01
IUPAC NameN-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid
SMILESNc1ccccc1N.Nc1ccccc1NC(=O)c1ccc(CO)c(I)c1.O=C(O)c1ccc(CO)c(I)c1.OCc1ccc(-c2nc3ccccc3[nH]2)cc1I
InChIInChI=1S/C14H13IN2O2.C14H11IN2O.C8H7IO3.C6H8N2/c15-11-7-9(5-6-10(11)8-18)14(19)17-13-4-2-1-3-12(13)16;15-11-7-9(5-6-10(11)8-18)14-16-12-3-1-2-4-13(12)17-14;9-7-3-5(8(11)12)1-2-6(7)4-10;7-5-3-1-2-4-6(5)8/h1-7,18H,8,16H2,(H,17,19);1-7,18H,8H2,(H,16,17);1-3,10H,4H2,(H,11,12);1-4H,7-8H2
InChIKeyVLVUNERGBRWJLU-UHFFFAOYSA-N
XLogP8.28
TPSA233.83 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.52
LogP ≤ 58.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-iodobenzamide
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CID 59483498
4-[(2-aminophenyl)carbamoyl]benzoic acid
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2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
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CID 2479214
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CID 100578035

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid?
The IUPAC name of N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid (CID 161334526) is N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid.
What is the SMILES notation for N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid?
The canonical SMILES for N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid is Nc1ccccc1N.Nc1ccccc1NC(=O)c1ccc(CO)c(I)c1.O=C(O)c1ccc(CO)c(I)c1.OCc1ccc(-c2nc3ccccc3[nH]2)cc1I.
What is the InChIKey of N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid?
The InChIKey is VLVUNERGBRWJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O2.C14H11IN2O.C8H7IO3.C6H8N2/c15-11-7-9(5-6-10(11)8-18)14(19)17-13-4-2-1-3-12(13)16;15-11-7-9(5-6-10(11)8-18)14-16-12-3-1-2-4-13(12)17-14;9-7-3-5(8(11)12)1-2-6(7)4-10;7-5-3-1-2-4-6(5)8/h1-7,18H,8,16H2,(H,17,19);1-7,18H,8H2,(H,16,17);1-3,10H,4H2,(H,11,12);1-4H,7-8H2.
What are the key properties of N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid?
N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid has a molecular weight of 1104.52 g/mol, XLogP of 8.28, 7 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-(hydroxymethyl)-3-iodobenzamide;benzene-1,2-diamine;[4-(1H-benzimidazol-2-yl)-2-iodophenyl]methanol;4-(hydroxymethyl)-3-iodobenzoic acid is sourced from PubChem (CID 161334526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).