1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid

C14H17IN2O3 — CID 81168189

IUPAC1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(I)ccc1NC(=O)CNC1(C(=O)O)CCC1
InChIInChI=1S/C14H17IN2O3/c1-9-7-10(15)3-4-11(9)17-12(18)8-16-14(13(19)20)5-2-6-14/h3-4,7,16H,2,5-6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyCZKXVBBGDFHBQA-UHFFFAOYSA-N
MW388.21 g/mol
LogP2.14
Rot. Bonds5

About 1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid

1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81168189) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81168189
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Name1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(I)ccc1NC(=O)CNC1(C(=O)O)CCC1
InChIInChI=1S/C14H17IN2O3/c1-9-7-10(15)3-4-11(9)17-12(18)8-16-14(13(19)20)5-2-6-14/h3-4,7,16H,2,5-6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyCZKXVBBGDFHBQA-UHFFFAOYSA-N
XLogP2.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

2-(ethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 4799659
2-(cyclopropylmethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 54924927
1-[[2-(2-acetylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81156249
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
2-[2-(4-iodo-2-methylanilino)-2-oxoethoxy]acetic acid
CID 60708310
2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79788659
2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443486
1-[[2-oxo-2-(4-propylanilino)ethyl]amino]cyclobutane-1-carboxylic acid
CID 81155992
2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64617120
N-(4-iodo-2-methylphenyl)-2-[4-methyl-4-(methylamino)piperidin-1-yl]acetamide
CID 115305243
1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167632
methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate
CID 683994

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (CID 81168189) is 1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is Cc1cc(I)ccc1NC(=O)CNC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is CZKXVBBGDFHBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3/c1-9-7-10(15)3-4-11(9)17-12(18)8-16-14(13(19)20)5-2-6-14/h3-4,7,16H,2,5-6,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 388.21 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81168189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).