[2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium

C16H18IN2O2+ — CID 2455352

IUPAC[2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC(=O)Nc2ccccc2I)cc1
InChIInChI=1S/C16H17IN2O2/c1-21-13-8-6-12(7-9-13)10-18-11-16(20)19-15-5-3-2-4-14(15)17/h2-9,18H,10-11H2,1H3,(H,19,20)/p+1
InChIKeyJFRZKWCQJYUSGF-UHFFFAOYSA-O
MW397.24 g/mol
LogP2.00
Rot. Bonds6

About [2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium

[2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium (PubChem CID 2455352) has the molecular formula C16H18IN2O2+ and a molecular weight of 397.24 g/mol. Its IUPAC name is [2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
PubChem CID2455352
Molecular FormulaC16H18IN2O2+
Molecular Weight397.24 g/mol
Exact Mass397.04
IUPAC Name[2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC(=O)Nc2ccccc2I)cc1
InChIInChI=1S/C16H17IN2O2/c1-21-13-8-6-12(7-9-13)10-18-11-16(20)19-15-5-3-2-4-14(15)17/h2-9,18H,10-11H2,1H3,(H,19,20)/p+1
InChIKeyJFRZKWCQJYUSGF-UHFFFAOYSA-O
XLogP2.00
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 52.00
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-(2-iodoanilino)-2-oxoethyl]-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 2441198
(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6967218
N-(2-iodophenyl)-2-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 40857099
2-(4-hydroxy-3-methoxyphenyl)-N-(2-iodophenyl)acetamide
CID 22019613
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-iodophenyl)urea
CID 55697090
N-(4-fluoro-2-iodophenyl)-2-(4-methoxyphenyl)acetamide
CID 79767117
N-(2-iodophenyl)-2,4-dimethoxybenzamide
CID 3340182
N-(2-tert-butylphenyl)-2-(4-methoxyphenyl)acetamide
CID 890877
1-(2-iodophenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 47192993
2-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 668862
2-(4-acetamidophenoxy)-N-(2-iodophenyl)acetamide
CID 7203363
2-(4-acetylphenoxy)-N-(2-iodophenyl)acetamide
CID 2621387

Frequently Asked Questions

What is the IUPAC name of [2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of [2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium (CID 2455352) is [2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH2+]CC(=O)Nc2ccccc2I)cc1.
What is the InChIKey of [2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is JFRZKWCQJYUSGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17IN2O2/c1-21-13-8-6-12(7-9-13)10-18-11-16(20)19-15-5-3-2-4-14(15)17/h2-9,18H,10-11H2,1H3,(H,19,20)/p+1.
What are the key properties of [2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium?
[2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 397.24 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 2455352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).