[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium

C21H22ClN2O+ — CID 9397137

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@@H](C)c2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C21H21ClN2O/c1-14-10-11-20(19(22)12-14)24-21(25)13-23-15(2)17-9-5-7-16-6-3-4-8-18(16)17/h3-12,15,23H,13H2,1-2H3,(H,24,25)/p+1/t15-/m0/s1
InChIKeyVSIJPJIKOCDMBI-HNNXBMFYSA-O
MW353.87 g/mol
LogP4.06
Rot. Bonds5

About [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium

[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium (PubChem CID 9397137) has the molecular formula C21H22ClN2O+ and a molecular weight of 353.87 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
PubChem CID9397137
Molecular FormulaC21H22ClN2O+
Molecular Weight353.87 g/mol
Exact Mass353.14
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@@H](C)c2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C21H21ClN2O/c1-14-10-11-20(19(22)12-14)24-21(25)13-23-15(2)17-9-5-7-16-6-3-4-8-18(16)17/h3-12,15,23H,13H2,1-2H3,(H,24,25)/p+1/t15-/m0/s1
InChIKeyVSIJPJIKOCDMBI-HNNXBMFYSA-O
XLogP4.06
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397333
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397775
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397445
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397020
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9254039
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335785
[2-(2,4-dimethoxyanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397675
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397352
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9396987
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium
CID 9377834
[2-(benzylamino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397161
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9396462

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium (CID 9397137) is [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium is Cc1ccc(NC(=O)C[NH2+][C@@H](C)c2cccc3ccccc23)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
The InChIKey is VSIJPJIKOCDMBI-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H21ClN2O/c1-14-10-11-20(19(22)12-14)24-21(25)13-23-15(2)17-9-5-7-16-6-3-4-8-18(16)17/h3-12,15,23H,13H2,1-2H3,(H,24,25)/p+1/t15-/m0/s1.
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium has a molecular weight of 353.87 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium is sourced from PubChem (CID 9397137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).