2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid

C14H17IN2O3 — CID 63112008

IUPAC2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid
SMILESCN(CC1CCC1)C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H17IN2O3/c1-17(8-9-3-2-4-9)14(20)16-12-6-5-10(15)7-11(12)13(18)19/h5-7,9H,2-4,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyLGOFGAJQOXGDJA-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.25
Rot. Bonds4

About 2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid

2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid (PubChem CID 63112008) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid
PubChem CID63112008
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Name2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid
SMILESCN(CC1CCC1)C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H17IN2O3/c1-17(8-9-3-2-4-9)14(20)16-12-6-5-10(15)7-11(12)13(18)19/h5-7,9H,2-4,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyLGOFGAJQOXGDJA-UHFFFAOYSA-N
XLogP3.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[cyclopentylmethyl(methyl)carbamoyl]amino]-5-hydroxybenzoic acid
CID 63657376
2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-5-iodobenzoic acid
CID 63955052
2-[[cyclopentylmethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 63656160
4-bromo-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63655148
2-[(2-cyclopentylacetyl)amino]-5-iodobenzoic acid
CID 45345832
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 62854589
5-hydroxy-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]benzoic acid
CID 61435976
1-(cyclohexylmethyl)-3-(4-fluoro-2-methylphenyl)-1-methylurea
CID 47032646
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid
CID 63111622
5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107419932
4-[[cyclopentylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63656761

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid?
The IUPAC name of 2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid (CID 63112008) is 2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid is CN(CC1CCC1)C(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid?
The InChIKey is LGOFGAJQOXGDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3/c1-17(8-9-3-2-4-9)14(20)16-12-6-5-10(15)7-11(12)13(18)19/h5-7,9H,2-4,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid?
2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid has a molecular weight of 388.21 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid is sourced from PubChem (CID 63112008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).