[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium

C21H29N2O2+ — CID 9494768

IUPAC[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C21H28N2O2/c1-6-25-19-11-9-18(10-12-19)14-23(5)17(4)21(24)22-20-13-15(2)7-8-16(20)3/h7-13,17H,6,14H2,1-5H3,(H,22,24)/p+1/t17-/m0/s1
InChIKeyRMNYJXPRIPQQJK-KRWDZBQOSA-O
MW341.48 g/mol
LogP2.74
Rot. Bonds7

About [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium (PubChem CID 9494768) has the molecular formula C21H29N2O2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
PubChem CID9494768
Molecular FormulaC21H29N2O2+
Molecular Weight341.48 g/mol
Exact Mass341.22
IUPAC Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C21H28N2O2/c1-6-25-19-11-9-18(10-12-19)14-23(5)17(4)21(24)22-20-13-15(2)7-8-16(20)3/h7-13,17H,6,14H2,1-5H3,(H,22,24)/p+1/t17-/m0/s1
InChIKeyRMNYJXPRIPQQJK-KRWDZBQOSA-O
XLogP2.74
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494909
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494899
(2R)-N-(2,5-dimethylphenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9494772
benzyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274599
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 9460714
(2S)-N-(2,5-dimethylphenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1333488
(4-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9265127
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494947
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8515355
N-(2,5-dimethylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7991934
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8798946
4-N-(2,5-dimethylphenyl)-1-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109049620

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium (CID 9494768) is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The InChIKey is RMNYJXPRIPQQJK-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H28N2O2/c1-6-25-19-11-9-18(10-12-19)14-23(5)17(4)21(24)22-20-13-15(2)7-8-16(20)3/h7-13,17H,6,14H2,1-5H3,(H,22,24)/p+1/t17-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium has a molecular weight of 341.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9494768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).