2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid

C12H14IN3O4 — CID 63111465

IUPAC2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
SMILESCC(=O)NCCNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H14IN3O4/c1-7(17)14-4-5-15-12(20)16-10-3-2-8(13)6-9(10)11(18)19/h2-3,6H,4-5H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyDYHORUGDKJNXTB-UHFFFAOYSA-N
MW391.17 g/mol
LogP1.25
Rot. Bonds5

About 2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid

2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid (PubChem CID 63111465) has the molecular formula C12H14IN3O4 and a molecular weight of 391.17 g/mol. Its IUPAC name is 2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
PubChem CID63111465
Molecular FormulaC12H14IN3O4
Molecular Weight391.17 g/mol
Exact Mass391.00
IUPAC Name2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
SMILESCC(=O)NCCNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H14IN3O4/c1-7(17)14-4-5-15-12(20)16-10-3-2-8(13)6-9(10)11(18)19/h2-3,6H,4-5H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyDYHORUGDKJNXTB-UHFFFAOYSA-N
XLogP1.25
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.17
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid
CID 116644702
5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340545
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
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-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
2-(2,2-difluoroethylcarbamoylamino)-5-iodobenzoic acid
CID 115408168
2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid
CID 113464792
2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid
CID 63111380
2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63111429

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid?
The IUPAC name of 2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid (CID 63111465) is 2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid.
What is the SMILES notation for 2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid?
The canonical SMILES for 2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid is CC(=O)NCCNC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid?
The InChIKey is DYHORUGDKJNXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O4/c1-7(17)14-4-5-15-12(20)16-10-3-2-8(13)6-9(10)11(18)19/h2-3,6H,4-5H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid?
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid has a molecular weight of 391.17 g/mol, XLogP of 1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid is sourced from PubChem (CID 63111465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).