2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid

C12H15IN2O4 — CID 63111388

IUPAC2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid
SMILESCCN(CCO)C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H15IN2O4/c1-2-15(5-6-16)12(19)14-10-4-3-8(13)7-9(10)11(17)18/h3-4,7,16H,2,5-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyFMDXMFKRUDHAJH-UHFFFAOYSA-N
MW378.17 g/mol
LogP1.84
Rot. Bonds5

About 2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid

2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid (PubChem CID 63111388) has the molecular formula C12H15IN2O4 and a molecular weight of 378.17 g/mol. Its IUPAC name is 2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid
PubChem CID63111388
Molecular FormulaC12H15IN2O4
Molecular Weight378.17 g/mol
Exact Mass378.01
IUPAC Name2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid
SMILESCCN(CCO)C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H15IN2O4/c1-2-15(5-6-16)12(19)14-10-4-3-8(13)7-9(10)11(17)18/h3-4,7,16H,2,5-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyFMDXMFKRUDHAJH-UHFFFAOYSA-N
XLogP1.84
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 51.84
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-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-5-iodobenzoic acid
CID 63955052
2-[[ethyl(propyl)carbamoyl]amino]-5-methoxybenzoic acid
CID 115412057
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
2-(diethylcarbamoylamino)-5-methoxybenzoic acid
CID 113304987
2-chloro-4-[[ethyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 61399303
5-iodo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 82938292
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
2-(dipropylcarbamoylamino)-5-methylbenzoic acid
CID 61183221
2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid
CID 55178842
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
3-[[ethyl(2-hydroxyethyl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 113447891

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid?
The IUPAC name of 2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid (CID 63111388) is 2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid is CCN(CCO)C(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid?
The InChIKey is FMDXMFKRUDHAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O4/c1-2-15(5-6-16)12(19)14-10-4-3-8(13)7-9(10)11(17)18/h3-4,7,16H,2,5-6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid?
2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid has a molecular weight of 378.17 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-iodobenzoic acid is sourced from PubChem (CID 63111388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).