2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium

C24H34N3O4+ — CID 9036100

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1OC
InChIInChI=1S/C24H33N3O4/c1-16-8-7-9-17(2)23(16)26-22(28)15-25-24(29)18(3)27(4)13-12-19-10-11-20(30-5)21(14-19)31-6/h7-11,14,18H,12-13,15H2,1-6H3,(H,25,29)(H,26,28)/p+1/t18-/m0/s1
InChIKeyTVONTBWARZQCLX-SFHVURJKSA-O
MW428.55 g/mol
LogP1.52
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium

2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium (PubChem CID 9036100) has the molecular formula C24H34N3O4+ and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
PubChem CID9036100
Molecular FormulaC24H34N3O4+
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1OC
InChIInChI=1S/C24H33N3O4/c1-16-8-7-9-17(2)23(16)26-22(28)15-25-24(29)18(3)27(4)13-12-19-10-11-20(30-5)21(14-19)31-6/h7-11,14,18H,12-13,15H2,1-6H3,(H,25,29)(H,26,28)/p+1/t18-/m0/s1
InChIKeyTVONTBWARZQCLX-SFHVURJKSA-O
XLogP1.52
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium with MolForge

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Related Compounds

[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805658
(5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9136940
2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium
CID 9461404
3-(3,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)propanamide
CID 19220644
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9461329
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8681786
2-(3,4-dimethoxyphenyl)-N-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]acetamide
CID 112997410
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9461396
[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9043338
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9461299
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9321879
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylanilino)propanamide
CID 109027750

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium (CID 9036100) is 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium is COc1ccc(CC[NH+](C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
The InChIKey is TVONTBWARZQCLX-SFHVURJKSA-O. The full InChI is InChI=1S/C24H33N3O4/c1-16-8-7-9-17(2)23(16)26-22(28)15-25-24(29)18(3)27(4)13-12-19-10-11-20(30-5)21(14-19)31-6/h7-11,14,18H,12-13,15H2,1-6H3,(H,25,29)(H,26,28)/p+1/t18-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium has a molecular weight of 428.55 g/mol, XLogP of 1.52, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 9036100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).