[2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate

C17H15IN2O5 — CID 38908484

IUPAC[2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccccc1C(=O)OCC(=O)Nc1ccccc1I
InChIInChI=1S/C17H15IN2O5/c18-12-6-2-3-7-13(12)20-16(22)10-25-17(23)11-5-1-4-8-14(11)24-9-15(19)21/h1-8H,9-10H2,(H2,19,21)(H,20,22)
InChIKeyLOFATGCXXHSZKD-UHFFFAOYSA-N
MW454.22 g/mol
LogP1.95
Rot. Bonds7

About [2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate

[2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate (PubChem CID 38908484) has the molecular formula C17H15IN2O5 and a molecular weight of 454.22 g/mol. Its IUPAC name is [2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
PubChem CID38908484
Molecular FormulaC17H15IN2O5
Molecular Weight454.22 g/mol
Exact Mass454.00
IUPAC Name[2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccccc1C(=O)OCC(=O)Nc1ccccc1I
InChIInChI=1S/C17H15IN2O5/c18-12-6-2-3-7-13(12)20-16(22)10-25-17(23)11-5-1-4-8-14(11)24-9-15(19)21/h1-8H,9-10H2,(H2,19,21)(H,20,22)
InChIKeyLOFATGCXXHSZKD-UHFFFAOYSA-N
XLogP1.95
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate
CID 7763964
[2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2636059
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate
CID 2397956
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38907890
[2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate
CID 35222238
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 4257120
(2-amino-2-oxoethyl) 2-iodobenzoate
CID 2509670
N-(2-iodophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 21212586
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908720
2-(2-tert-butylphenoxy)-N-(2-iodophenyl)acetamide
CID 36678366
N-(2-iodophenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 7900625
[2-(2-carbamoylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7890744

Frequently Asked Questions

What is the IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate (CID 38908484) is [2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate is NC(=O)COc1ccccc1C(=O)OCC(=O)Nc1ccccc1I.
What is the InChIKey of [2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is LOFATGCXXHSZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O5/c18-12-6-2-3-7-13(12)20-16(22)10-25-17(23)11-5-1-4-8-14(11)24-9-15(19)21/h1-8H,9-10H2,(H2,19,21)(H,20,22).
What are the key properties of [2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
[2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 454.22 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 38908484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).