benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium

C17H20ClN2O+ — CID 2412166

IUPACbenzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H19ClN2O/c1-13-8-9-16(15(18)10-13)19-17(21)12-20(2)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,19,21)/p+1
InChIKeyWIOHRGGOHZUWHD-UHFFFAOYSA-O
MW303.81 g/mol
LogP2.30
Rot. Bonds5

About benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium

benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium (PubChem CID 2412166) has the molecular formula C17H20ClN2O+ and a molecular weight of 303.81 g/mol. Its IUPAC name is benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
PubChem CID2412166
Molecular FormulaC17H20ClN2O+
Molecular Weight303.81 g/mol
Exact Mass303.13
IUPAC Namebenzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H19ClN2O/c1-13-8-9-16(15(18)10-13)19-17(21)12-20(2)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,19,21)/p+1
InChIKeyWIOHRGGOHZUWHD-UHFFFAOYSA-O
XLogP2.30
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-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

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024780
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 9304035
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[2-(2,6-dichloroanilino)-2-oxoethyl]-methylazanium
CID 9287213
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339154
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9025268
[2-(2-benzylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 2082606
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028549
benzyl-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 8901087
benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium
CID 6981256
[2-(2,4-dichloroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]-methylazanium
CID 9035151
benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 8901362

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium (CID 2412166) is benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium is Cc1ccc(NC(=O)C[NH+](C)Cc2ccccc2)c(Cl)c1.
What is the InChIKey of benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is WIOHRGGOHZUWHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19ClN2O/c1-13-8-9-16(15(18)10-13)19-17(21)12-20(2)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,19,21)/p+1.
What are the key properties of benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium?
benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 303.81 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2412166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).