5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid

C14H20IN3O3 — CID 63111990

IUPAC5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
SMILESCC(C)N(C)CCNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H20IN3O3/c1-9(2)18(3)7-6-16-14(21)17-12-5-4-10(15)8-11(12)13(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyNCFGIKFJAYGSAK-UHFFFAOYSA-N
MW405.24 g/mol
LogP2.45
Rot. Bonds6

About 5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid

5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid (PubChem CID 63111990) has the molecular formula C14H20IN3O3 and a molecular weight of 405.24 g/mol. Its IUPAC name is 5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
PubChem CID63111990
Molecular FormulaC14H20IN3O3
Molecular Weight405.24 g/mol
Exact Mass405.05
IUPAC Name5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
SMILESCC(C)N(C)CCNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H20IN3O3/c1-9(2)18(3)7-6-16-14(21)17-12-5-4-10(15)8-11(12)13(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyNCFGIKFJAYGSAK-UHFFFAOYSA-N
XLogP2.45
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340545
5-iodo-2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63111670
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid
CID 106039159
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid
CID 82938911
5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid
CID 116644702
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 61405753
2-(2,2-difluoroethylcarbamoylamino)-5-iodobenzoic acid
CID 115408168
2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 62635155

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid?
The IUPAC name of 5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid (CID 63111990) is 5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid is CC(C)N(C)CCNC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid?
The InChIKey is NCFGIKFJAYGSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O3/c1-9(2)18(3)7-6-16-14(21)17-12-5-4-10(15)8-11(12)13(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)(H2,16,17,21).
What are the key properties of 5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid?
5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid has a molecular weight of 405.24 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63111990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).