(2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium

C22H31N2O+ — CID 9045864

IUPAC(2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
SMILESCc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C22H30N2O/c1-14-8-9-20(16(3)10-14)13-24(7)19(6)22(25)23-21-17(4)11-15(2)12-18(21)5/h8-12,19H,13H2,1-7H3,(H,23,25)/p+1/t19-/m0/s1
InChIKeyYXAYVCPPZQCHMV-IBGZPJMESA-O
MW339.50 g/mol
LogP3.27
Rot. Bonds5

About (2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium

(2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium (PubChem CID 9045864) has the molecular formula C22H31N2O+ and a molecular weight of 339.50 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
PubChem CID9045864
Molecular FormulaC22H31N2O+
Molecular Weight339.50 g/mol
Exact Mass339.24
IUPAC Name(2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
SMILESCc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C22H30N2O/c1-14-8-9-20(16(3)10-14)13-24(7)19(6)22(25)23-21-17(4)11-15(2)12-18(21)5/h8-12,19H,13H2,1-7H3,(H,23,25)/p+1/t19-/m0/s1
InChIKeyYXAYVCPPZQCHMV-IBGZPJMESA-O
XLogP3.27
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
CID 9045884
(4-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9265127
(3-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 8516271
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9049949
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 9460714
benzyl-[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274743
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805658
[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805602
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045226
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 2443661
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 837681
(2S)-2-(2,4-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 837680

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium?
The IUPAC name of (2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium (CID 9045864) is (2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium.
What is the SMILES notation for (2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium?
The canonical SMILES for (2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium is Cc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium?
The InChIKey is YXAYVCPPZQCHMV-IBGZPJMESA-O. The full InChI is InChI=1S/C22H30N2O/c1-14-8-9-20(16(3)10-14)13-24(7)19(6)22(25)23-21-17(4)11-15(2)12-18(21)5/h8-12,19H,13H2,1-7H3,(H,23,25)/p+1/t19-/m0/s1.
What are the key properties of (2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium?
(2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium has a molecular weight of 339.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium is sourced from PubChem (CID 9045864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).