[2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium

C21H28N3O2+ — CID 8712142

IUPAC[2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium
SMILESCc1ccc(C)c(NC(=O)[C@H](c2ccccc2)[NH+](C)CC(=O)N(C)C)c1
InChIInChI=1S/C21H27N3O2/c1-15-11-12-16(2)18(13-15)22-21(26)20(17-9-7-6-8-10-17)24(5)14-19(25)23(3)4/h6-13,20H,14H2,1-5H3,(H,22,26)/p+1/t20-/m0/s1
InChIKeyMJSGVJBKKSTDEV-FQEVSTJZSA-O
MW354.47 g/mol
LogP1.59
Rot. Bonds6

About [2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium

[2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium (PubChem CID 8712142) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium
PubChem CID8712142
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name[2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium
SMILESCc1ccc(C)c(NC(=O)[C@H](c2ccccc2)[NH+](C)CC(=O)N(C)C)c1
InChIInChI=1S/C21H27N3O2/c1-15-11-12-16(2)18(13-15)22-21(26)20(17-9-7-6-8-10-17)24(5)14-19(25)23(3)4/h6-13,20H,14H2,1-5H3,(H,22,26)/p+1/t20-/m0/s1
InChIKeyMJSGVJBKKSTDEV-FQEVSTJZSA-O
XLogP1.59
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium
CID 8712168
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049271
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517747
[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712164
1,3-benzothiazol-2-ylmethyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium
CID 8801957
(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248578
(2R)-N-(2,5-dimethylphenyl)-2-(4-methylanilino)-2-phenylacetamide
CID 7778075
N-(2,5-dimethylphenyl)-2-phenyl-2-(propylamino)acetamide
CID 4781429
(2R)-N-(2,5-dimethylphenyl)-2-(2-methylpropylamino)-2-phenylacetamide
CID 2396119
(2R)-N-(2,5-dimethylphenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide
CID 9103359
(2R)-N-(2,5-dimethylphenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-phenylacetamide
CID 9434199

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium (CID 8712142) is [2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium is Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)[NH+](C)CC(=O)N(C)C)c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium?
The InChIKey is MJSGVJBKKSTDEV-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-15-11-12-16(2)18(13-15)22-21(26)20(17-9-7-6-8-10-17)24(5)14-19(25)23(3)4/h6-13,20H,14H2,1-5H3,(H,22,26)/p+1/t20-/m0/s1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium?
[2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium has a molecular weight of 354.47 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium is sourced from PubChem (CID 8712142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).