(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium

C23H31N2O5+ — CID 8552175

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1OC
InChIInChI=1S/C23H30N2O5/c1-15(2)30-23(27)17-7-9-19(10-8-17)24-22(26)14-25(4)13-18-12-21(29-6)20(28-5)11-16(18)3/h7-12,15H,13-14H2,1-6H3,(H,24,26)/p+1
InChIKeyUUWKIJVGQXJAAG-UHFFFAOYSA-O
MW415.51 g/mol
LogP2.23
Rot. Bonds9

About (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium

(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium (PubChem CID 8552175) has the molecular formula C23H31N2O5+ and a molecular weight of 415.51 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
PubChem CID8552175
Molecular FormulaC23H31N2O5+
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1OC
InChIInChI=1S/C23H30N2O5/c1-15(2)30-23(27)17-7-9-19(10-8-17)24-22(26)14-25(4)13-18-12-21(29-6)20(28-5)11-16(18)3/h7-12,15H,13-14H2,1-6H3,(H,24,26)/p+1
InChIKeyUUWKIJVGQXJAAG-UHFFFAOYSA-O
XLogP2.23
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8550166
[2-(3-chloroanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8550222
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8550577
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805336
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 8748286
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8552071
[2-(2-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 9303858
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8551397
methyl 4-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 8550669
propan-2-yl 4-[(3,4-dimethylbenzoyl)amino]benzoate
CID 708962
ethyl-[2-(4-methoxyanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 9027389
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 8680598

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium (CID 8552175) is (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium is COc1cc(C)c(C[NH+](C)CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium?
The InChIKey is UUWKIJVGQXJAAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O5/c1-15(2)30-23(27)17-7-9-19(10-8-17)24-22(26)14-25(4)13-18-12-21(29-6)20(28-5)11-16(18)3/h7-12,15H,13-14H2,1-6H3,(H,24,26)/p+1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium?
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium has a molecular weight of 415.51 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium is sourced from PubChem (CID 8552175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).