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

C14H17IN2O3 — CID 64617120

IUPAC2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
SMILESCc1cc(I)ccc1NC(=O)CN1CC(CC(=O)O)C1
InChIInChI=1S/C14H17IN2O3/c1-9-4-11(15)2-3-12(9)16-13(18)8-17-6-10(7-17)5-14(19)20/h2-4,10H,5-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyQEBAYEMPPPTWIZ-UHFFFAOYSA-N
MW388.21 g/mol
LogP1.94
Rot. Bonds5

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

2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid (PubChem CID 64617120) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
PubChem CID64617120
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Name2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
SMILESCc1cc(I)ccc1NC(=O)CN1CC(CC(=O)O)C1
InChIInChI=1S/C14H17IN2O3/c1-9-4-11(15)2-3-12(9)16-13(18)8-17-6-10(7-17)5-14(19)20/h2-4,10H,5-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyQEBAYEMPPPTWIZ-UHFFFAOYSA-N
XLogP1.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-iodo-2-methylphenyl)acetamide
CID 8899909
2-[1-[2-(2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618917
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(4-iodo-2-methylphenyl)acetamide
CID 60973242
2-(cyclopropylmethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 54924927
2-(3-hydroxy-4-methylpiperidin-1-yl)-N-(4-iodo-2-methylphenyl)acetamide
CID 103898494
N-(4-iodo-2-methylphenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 65447509
2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid
CID 64618325
methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731432
2-(4-amino-3-methylpiperidin-1-yl)-N-(4-iodo-2-methylphenyl)acetamide;hydrochloride
CID 119924876
N-(4-iodo-2-methylphenyl)-2-[4-methyl-4-(methylamino)piperidin-1-yl]acetamide
CID 115305243
2-(ethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 4799659
2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618693

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid (CID 64617120) is 2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid is Cc1cc(I)ccc1NC(=O)CN1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid?
The InChIKey is QEBAYEMPPPTWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3/c1-9-4-11(15)2-3-12(9)16-13(18)8-17-6-10(7-17)5-14(19)20/h2-4,10H,5-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid?
2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid has a molecular weight of 388.21 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64617120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).