2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid

C12H15IN2O3 — CID 63111617

IUPAC2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
SMILESCCC(C)NC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H15IN2O3/c1-3-7(2)14-12(18)15-10-5-4-8(13)6-9(10)11(16)17/h4-7H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyGIIARGROAZVZRL-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.91
Rot. Bonds4

About 2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid

2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid (PubChem CID 63111617) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
PubChem CID63111617
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Name2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
SMILESCCC(C)NC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H15IN2O3/c1-3-7(2)14-12(18)15-10-5-4-8(13)6-9(10)11(16)17/h4-7H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyGIIARGROAZVZRL-UHFFFAOYSA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111357
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-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid
CID 65228642
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
2-(2,2-difluoroethylcarbamoylamino)-5-iodobenzoic acid
CID 115408168
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
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
5-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61471337

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid?
The IUPAC name of 2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid (CID 63111617) is 2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid.
What is the SMILES notation for 2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid?
The canonical SMILES for 2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid is CCC(C)NC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid?
The InChIKey is GIIARGROAZVZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3/c1-3-7(2)14-12(18)15-10-5-4-8(13)6-9(10)11(16)17/h4-7H,3H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid?
2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid has a molecular weight of 362.17 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid is sourced from PubChem (CID 63111617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).