[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium

C21H28ClN2O4+ — CID 9461396

IUPAC[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(NC(=O)[C@H](C)[NH+](C)CCc2ccc(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C21H27ClN2O4/c1-14(21(25)23-16-7-9-18(26-3)17(22)13-16)24(2)11-10-15-6-8-19(27-4)20(12-15)28-5/h6-9,12-14H,10-11H2,1-5H3,(H,23,25)/p+1/t14-/m0/s1
InChIKeyCKWVQPRGQLVKEW-AWEZNQCLSA-O
MW407.92 g/mol
LogP2.45
Rot. Bonds9

About [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium

[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (PubChem CID 9461396) has the molecular formula C21H28ClN2O4+ and a molecular weight of 407.92 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
PubChem CID9461396
Molecular FormulaC21H28ClN2O4+
Molecular Weight407.92 g/mol
Exact Mass407.17
IUPAC Name[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(NC(=O)[C@H](C)[NH+](C)CCc2ccc(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C21H27ClN2O4/c1-14(21(25)23-16-7-9-18(26-3)17(22)13-16)24(2)11-10-15-6-8-19(27-4)20(12-15)28-5/h6-9,12-14H,10-11H2,1-5H3,(H,23,25)/p+1/t14-/m0/s1
InChIKeyCKWVQPRGQLVKEW-AWEZNQCLSA-O
XLogP2.45
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9461299
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9461329
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461401
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8681786
2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium
CID 9461404
2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9036100
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657581
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
N-(3,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 8759873
N-(4-bromo-3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28580588
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9321879
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738303

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The IUPAC name of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (CID 9461396) is [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The canonical SMILES for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is COc1ccc(NC(=O)[C@H](C)[NH+](C)CCc2ccc(OC)c(OC)c2)cc1Cl.
What is the InChIKey of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The InChIKey is CKWVQPRGQLVKEW-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H27ClN2O4/c1-14(21(25)23-16-7-9-18(26-3)17(22)13-16)24(2)11-10-15-6-8-19(27-4)20(12-15)28-5/h6-9,12-14H,10-11H2,1-5H3,(H,23,25)/p+1/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium has a molecular weight of 407.92 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is sourced from PubChem (CID 9461396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).