1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid

C15H19IN2O3 — CID 64564340

IUPAC1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid
SMILESO=C(CN1CCCCCC1C(=O)O)Nc1ccccc1I
InChIInChI=1S/C15H19IN2O3/c16-11-6-3-4-7-12(11)17-14(19)10-18-9-5-1-2-8-13(18)15(20)21/h3-4,6-7,13H,1-2,5,8-10H2,(H,17,19)(H,20,21)
InChIKeyAWZGYKYJTLPQBD-UHFFFAOYSA-N
MW402.23 g/mol
LogP2.56
Rot. Bonds4

About 1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid

1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid (PubChem CID 64564340) has the molecular formula C15H19IN2O3 and a molecular weight of 402.23 g/mol. Its IUPAC name is 1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid
PubChem CID64564340
Molecular FormulaC15H19IN2O3
Molecular Weight402.23 g/mol
Exact Mass402.04
IUPAC Name1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid
SMILESO=C(CN1CCCCCC1C(=O)O)Nc1ccccc1I
InChIInChI=1S/C15H19IN2O3/c16-11-6-3-4-7-12(11)17-14(19)10-18-9-5-1-2-8-13(18)15(20)21/h3-4,6-7,13H,1-2,5,8-10H2,(H,17,19)(H,20,21)
InChIKeyAWZGYKYJTLPQBD-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 52.56
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

1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64563162
1-(2-anilino-2-oxoethyl)piperidine-2-carboxylic acid
CID 43441072
(2S)-1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910659
2-[2-(aminomethyl)piperidin-1-yl]-N-(2-iodophenyl)acetamide;hydrochloride
CID 119916158
2-[2-(1-aminoethyl)piperidin-1-yl]-N-(2-iodophenyl)acetamide
CID 63255722
1-[2-(2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441726
1-[2-(2,3-dimethylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441823
(2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910424
1-[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl]pyrrolidine-2-carboxylic acid
CID 119909357
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441373
1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441356
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide
CID 11940842

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid (CID 64564340) is 1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid is O=C(CN1CCCCCC1C(=O)O)Nc1ccccc1I.
What is the InChIKey of 1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid?
The InChIKey is AWZGYKYJTLPQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O3/c16-11-6-3-4-7-12(11)17-14(19)10-18-9-5-1-2-8-13(18)15(20)21/h3-4,6-7,13H,1-2,5,8-10H2,(H,17,19)(H,20,21).
What are the key properties of 1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid?
1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid has a molecular weight of 402.23 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64564340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).