[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium

C22H29N2O5+ — CID 9321879

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H28N2O5/c1-15(22(25)23-13-17-6-8-19-21(12-17)29-14-28-19)24(2)10-9-16-5-7-18(26-3)20(11-16)27-4/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,23,25)/p+1/t15-/m1/s1
InChIKeyQRGVEOHHFCDCCX-OAHLLOKOSA-O
MW401.48 g/mol
LogP1.19
Rot. Bonds9

About [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (PubChem CID 9321879) has the molecular formula C22H29N2O5+ and a molecular weight of 401.48 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
PubChem CID9321879
Molecular FormulaC22H29N2O5+
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H28N2O5/c1-15(22(25)23-13-17-6-8-19-21(12-17)29-14-28-19)24(2)10-9-16-5-7-18(26-3)20(11-16)27-4/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,23,25)/p+1/t15-/m1/s1
InChIKeyQRGVEOHHFCDCCX-OAHLLOKOSA-O
XLogP1.19
TPSA70.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium
CID 9461404
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8887738
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8681786
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38210357
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 40973919
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667251
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (CID 9321879) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is COc1ccc(CC[NH+](C)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The InChIKey is QRGVEOHHFCDCCX-OAHLLOKOSA-O. The full InChI is InChI=1S/C22H28N2O5/c1-15(22(25)23-13-17-6-8-19-21(12-17)29-14-28-19)24(2)10-9-16-5-7-18(26-3)20(11-16)27-4/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,23,25)/p+1/t15-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium has a molecular weight of 401.48 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is sourced from PubChem (CID 9321879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).