5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid

C14H17IN2O3 — CID 64687267

IUPAC5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
SMILESCC1(NC(=O)Nc2ccc(I)cc2C(=O)O)CCCC1
InChIInChI=1S/C14H17IN2O3/c1-14(6-2-3-7-14)17-13(20)16-11-5-4-9(15)8-10(11)12(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyBUUWKCZINCFYDZ-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.44
Rot. Bonds3

About 5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid

5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid (PubChem CID 64687267) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
PubChem CID64687267
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Name5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
SMILESCC1(NC(=O)Nc2ccc(I)cc2C(=O)O)CCCC1
InChIInChI=1S/C14H17IN2O3/c1-14(6-2-3-7-14)17-13(20)16-11-5-4-9(15)8-10(11)12(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyBUUWKCZINCFYDZ-UHFFFAOYSA-N
XLogP3.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.44
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

5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873
2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-iodobenzoic acid
CID 82938911
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
5-iodo-2-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63111988
5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
2-hydroxy-5-iodo-N-(1-methylcyclobutyl)benzamide
CID 103525844
3,5-dimethyl-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687474
5-iodo-2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63111670

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid?
The IUPAC name of 5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid (CID 64687267) is 5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid?
The canonical SMILES for 5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid is CC1(NC(=O)Nc2ccc(I)cc2C(=O)O)CCCC1.
What is the InChIKey of 5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid?
The InChIKey is BUUWKCZINCFYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3/c1-14(6-2-3-7-14)17-13(20)16-11-5-4-9(15)8-10(11)12(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid?
5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid has a molecular weight of 388.21 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 64687267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).