[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium

C20H24ClN2O4+ — CID 9137006

IUPAC[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)CC(=O)N[C@@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23ClN2O4/c1-13(14-4-6-18-19(9-14)27-12-26-18)22-20(24)11-23(2)10-15-8-16(21)5-7-17(15)25-3/h4-9,13H,10-12H2,1-3H3,(H,22,24)/p+1/t13-/m0/s1
InChIKeyUJTFVKCMDDTVEY-ZDUSSCGKSA-O
MW391.88 g/mol
LogP1.97
Rot. Bonds7

About [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium (PubChem CID 9137006) has the molecular formula C20H24ClN2O4+ and a molecular weight of 391.88 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
PubChem CID9137006
Molecular FormulaC20H24ClN2O4+
Molecular Weight391.88 g/mol
Exact Mass391.14
IUPAC Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)CC(=O)N[C@@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23ClN2O4/c1-13(14-4-6-18-19(9-14)27-12-26-18)22-20(24)11-23(2)10-15-8-16(21)5-7-17(15)25-3/h4-9,13H,10-12H2,1-3H3,(H,22,24)/p+1/t13-/m0/s1
InChIKeyUJTFVKCMDDTVEY-ZDUSSCGKSA-O
XLogP1.97
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805702
(5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9137393
(5-chloro-2-methoxyphenyl)methyl-[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 9137366
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432674
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 9136710
(2-methoxy-5-methylphenyl)methyl-methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]azanium
CID 8805322
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253836
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium (CID 9137006) is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium is COc1ccc(Cl)cc1C[NH+](C)CC(=O)N[C@@H](C)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium?
The InChIKey is UJTFVKCMDDTVEY-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H23ClN2O4/c1-13(14-4-6-18-19(9-14)27-12-26-18)22-20(24)11-23(2)10-15-8-16(21)5-7-17(15)25-3/h4-9,13H,10-12H2,1-3H3,(H,22,24)/p+1/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium?
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium has a molecular weight of 391.88 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9137006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).