2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid

C13H17IN2O4 — CID 63111357

IUPAC2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid
SMILESCCOCC(C)NC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H17IN2O4/c1-3-20-7-8(2)15-13(19)16-11-5-4-9(14)6-10(11)12(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyUVUROGDPGSVPBF-UHFFFAOYSA-N
MW392.19 g/mol
LogP2.54
Rot. Bonds6

About 2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid

2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid (PubChem CID 63111357) has the molecular formula C13H17IN2O4 and a molecular weight of 392.19 g/mol. Its IUPAC name is 2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid
PubChem CID63111357
Molecular FormulaC13H17IN2O4
Molecular Weight392.19 g/mol
Exact Mass392.02
IUPAC Name2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid
SMILESCCOCC(C)NC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H17IN2O4/c1-3-20-7-8(2)15-13(19)16-11-5-4-9(14)6-10(11)12(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyUVUROGDPGSVPBF-UHFFFAOYSA-N
XLogP2.54
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid
CID 82938911
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 63112547
5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 63111990
5-iodo-2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63111670
2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid
CID 65228642
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
N-(1-ethoxypropan-2-yl)-4-iodobenzamide
CID 47903616
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
2-(2,2-difluoroethylcarbamoylamino)-5-iodobenzoic acid
CID 115408168

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid?
The IUPAC name of 2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid (CID 63111357) is 2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid.
What is the SMILES notation for 2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid?
The canonical SMILES for 2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid is CCOCC(C)NC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid?
The InChIKey is UVUROGDPGSVPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O4/c1-3-20-7-8(2)15-13(19)16-11-5-4-9(14)6-10(11)12(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid?
2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid has a molecular weight of 392.19 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid is sourced from PubChem (CID 63111357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).