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

C22H31N2O3+ — CID 9460714

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C22H30N2O3/c1-14-8-9-15(2)19(10-14)23-22(25)17(4)24(5)13-18-12-21(27-7)20(26-6)11-16(18)3/h8-12,17H,13H2,1-7H3,(H,23,25)/p+1/t17-/m0/s1
InChIKeyICSFSOLMMSKJGA-KRWDZBQOSA-O
MW371.50 g/mol
LogP2.67
Rot. Bonds7

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

(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 9460714) has the molecular formula C22H31N2O3+ and a molecular weight of 371.50 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID9460714
Molecular FormulaC22H31N2O3+
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C22H30N2O3/c1-14-8-9-15(2)19(10-14)23-22(25)17(4)24(5)13-18-12-21(27-7)20(26-6)11-16(18)3/h8-12,17H,13H2,1-7H3,(H,23,25)/p+1/t17-/m0/s1
InChIKeyICSFSOLMMSKJGA-KRWDZBQOSA-O
XLogP2.67
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]azanium
CID 8551611
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8550948
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 9460791
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 9460787
(4,5-dimethoxy-2-methylphenyl)methyl-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 8773713
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8773727
(2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8805562
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494768
[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805602
(2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9045864
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310634
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl]azanium
CID 8773723

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium (CID 9460714) is (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium is COc1cc(C)c(C[NH+](C)[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is ICSFSOLMMSKJGA-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H30N2O3/c1-14-8-9-15(2)19(10-14)23-22(25)17(4)24(5)13-18-12-21(27-7)20(26-6)11-16(18)3/h8-12,17H,13H2,1-7H3,(H,23,25)/p+1/t17-/m0/s1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium?
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 371.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 9460714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).