2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid

C16H20INO3 — CID 60662784

IUPAC2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid
SMILESCc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1I
InChIInChI=1S/C16H20INO3/c1-11-4-5-12(8-13(11)17)18-14(19)9-16(10-15(20)21)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyIQDRBVHPEZXSOG-UHFFFAOYSA-N
MW401.24 g/mol
LogP3.96
Rot. Bonds5

About 2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 60662784) has the molecular formula C16H20INO3 and a molecular weight of 401.24 g/mol. Its IUPAC name is 2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID60662784
Molecular FormulaC16H20INO3
Molecular Weight401.24 g/mol
Exact Mass401.05
IUPAC Name2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid
SMILESCc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1I
InChIInChI=1S/C16H20INO3/c1-11-4-5-12(8-13(11)17)18-14(19)9-16(10-15(20)21)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyIQDRBVHPEZXSOG-UHFFFAOYSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 53.96
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-[1-[2-(4-carbamoyl-3-methylanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 119115370
2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid
CID 81149045
1-amino-N-(3-iodo-4-methylphenyl)cyclopentane-1-carboxamide
CID 60853897
2-[1-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
CID 31616634
2-[1-[2-[(3-methyl-4-pyridinyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 63671201
2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 56807913
1-(aminomethyl)-N-(3-iodo-4-methylphenyl)cyclohexane-1-carboxamide
CID 115437382
2-[1-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 8893573
2-[1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]cyclopentyl]acetic acid
CID 51037570
2-[1-(aminomethyl)cyclohexyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 104677454
N-(3-iodo-4-methylphenyl)-3-sulfanylpropanamide
CID 130498316
2-[1-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]cyclopentyl]acetic acid
CID 2811971

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid (CID 60662784) is 2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid is Cc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1I.
What is the InChIKey of 2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is IQDRBVHPEZXSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INO3/c1-11-4-5-12(8-13(11)17)18-14(19)9-16(10-15(20)21)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 401.24 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 60662784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).