2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid

C13H18IN3O3 — CID 82938911

IUPAC2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid
SMILESCC(CN(C)C)NC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H18IN3O3/c1-8(7-17(2)3)15-13(20)16-11-5-4-9(14)6-10(11)12(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyBJGHGCDHUDCKIZ-UHFFFAOYSA-N
MW391.21 g/mol
LogP2.06
Rot. Bonds5

About 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid

2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid (PubChem CID 82938911) has the molecular formula C13H18IN3O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid
PubChem CID82938911
Molecular FormulaC13H18IN3O3
Molecular Weight391.21 g/mol
Exact Mass391.04
IUPAC Name2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid
SMILESCC(CN(C)C)NC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H18IN3O3/c1-8(7-17(2)3)15-13(20)16-11-5-4-9(14)6-10(11)12(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyBJGHGCDHUDCKIZ-UHFFFAOYSA-N
XLogP2.06
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.06
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
5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-fluorobenzoic acid
CID 82937403
2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111357
5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 63111990
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82937671
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687267
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid?
The IUPAC name of 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid (CID 82938911) is 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid?
The canonical SMILES for 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid is CC(CN(C)C)NC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid?
The InChIKey is BJGHGCDHUDCKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O3/c1-8(7-17(2)3)15-13(20)16-11-5-4-9(14)6-10(11)12(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid?
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid has a molecular weight of 391.21 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid is sourced from PubChem (CID 82938911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).