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

C21H22BrN2O+ — CID 9397445

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@@H](C)c2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C21H21BrN2O/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
InChIKeyPTOVSQJHXRRNAT-HNNXBMFYSA-O
MW398.32 g/mol
LogP4.17
Rot. Bonds5

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

[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium (PubChem CID 9397445) has the molecular formula C21H22BrN2O+ and a molecular weight of 398.32 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
PubChem CID9397445
Molecular FormulaC21H22BrN2O+
Molecular Weight398.32 g/mol
Exact Mass397.09
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@@H](C)c2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C21H21BrN2O/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
InChIKeyPTOVSQJHXRRNAT-HNNXBMFYSA-O
XLogP4.17
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397775
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397137
[2-(2,4-dichloroanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397333
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397020
[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
[2-(methoxycarbonylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9396803
[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
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397393
[2-(4-ethoxyanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397491

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium (CID 9397445) is [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium is Cc1ccc(NC(=O)C[NH2+][C@@H](C)c2cccc3ccccc23)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
The InChIKey is PTOVSQJHXRRNAT-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H21BrN2O/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-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium has a molecular weight of 398.32 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium is sourced from PubChem (CID 9397445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).