2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium

C22H31N2O4+ — CID 9461299

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCCOc1ccc(NC(=O)[C@@H](C)[NH+](C)CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H30N2O4/c1-6-28-19-10-8-18(9-11-19)23-22(25)16(2)24(3)14-13-17-7-12-20(26-4)21(15-17)27-5/h7-12,15-16H,6,13-14H2,1-5H3,(H,23,25)/p+1/t16-/m1/s1
InChIKeySONCURLRENUEHL-MRXNPFEDSA-O
MW387.50 g/mol
LogP2.19
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium

2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 9461299) has the molecular formula C22H31N2O4+ and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID9461299
Molecular FormulaC22H31N2O4+
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCCOc1ccc(NC(=O)[C@@H](C)[NH+](C)CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H30N2O4/c1-6-28-19-10-8-18(9-11-19)23-22(25)16(2)24(3)14-13-17-7-12-20(26-4)21(15-17)27-5/h7-12,15-16H,6,13-14H2,1-5H3,(H,23,25)/p+1/t16-/m1/s1
InChIKeySONCURLRENUEHL-MRXNPFEDSA-O
XLogP2.19
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9461396
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8681786
4-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)butanamide
CID 110422258
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657581
2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium
CID 9461404
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9461329
benzyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274599
2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9036100
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
CID 126397145
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 40824439
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 9494600
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 17386439

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium (CID 9461299) is 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium is CCOc1ccc(NC(=O)[C@@H](C)[NH+](C)CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is SONCURLRENUEHL-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H30N2O4/c1-6-28-19-10-8-18(9-11-19)23-22(25)16(2)24(3)14-13-17-7-12-20(26-4)21(15-17)27-5/h7-12,15-16H,6,13-14H2,1-5H3,(H,23,25)/p+1/t16-/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium?
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 387.50 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 9461299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).