[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium

C18H22FN2O3+ — CID 9252029

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H21FN2O3/c1-21(11-13-4-6-14(19)7-5-13)12-18(22)20-15-8-9-16(23-2)17(10-15)24-3/h4-10H,11-12H2,1-3H3,(H,20,22)/p+1
InChIKeyHWSYYHNWKWZHSS-UHFFFAOYSA-O
MW333.38 g/mol
LogP1.50
Rot. Bonds7

About [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium

[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium (PubChem CID 9252029) has the molecular formula C18H22FN2O3+ and a molecular weight of 333.38 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
PubChem CID9252029
Molecular FormulaC18H22FN2O3+
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H21FN2O3/c1-21(11-13-4-6-14(19)7-5-13)12-18(22)20-15-8-9-16(23-2)17(10-15)24-3/h4-10H,11-12H2,1-3H3,(H,20,22)/p+1
InChIKeyHWSYYHNWKWZHSS-UHFFFAOYSA-O
XLogP1.50
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-dimethoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2657497
(4-fluorophenyl)methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 7998678
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222891
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221573
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698891
[2-(cyclopropylamino)-2-oxoethyl]-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylazanium
CID 9052930
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761118
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657509
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9265045
[2-(3-fluoroanilino)-2-oxoethyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 9434514
[2-(4-ethoxyanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9266861
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432073

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium (CID 9252029) is [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium is COc1ccc(NC(=O)C[NH+](C)Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The InChIKey is HWSYYHNWKWZHSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21FN2O3/c1-21(11-13-4-6-14(19)7-5-13)12-18(22)20-15-8-9-16(23-2)17(10-15)24-3/h4-10H,11-12H2,1-3H3,(H,20,22)/p+1.
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium has a molecular weight of 333.38 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9252029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).