1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium

C21H25N2O5+ — CID 8748286

IUPAC1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
SMILESCC(C)OC(=O)c1ccc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H24N2O5/c1-14(2)28-21(25)16-5-7-17(8-6-16)22-20(24)12-23(3)11-15-4-9-18-19(10-15)27-13-26-18/h4-10,14H,11-13H2,1-3H3,(H,22,24)/p+1
InChIKeyMNBZXCVCXIPISQ-UHFFFAOYSA-O
MW385.44 g/mol
LogP1.63
Rot. Bonds7

About 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium

1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium (PubChem CID 8748286) has the molecular formula C21H25N2O5+ and a molecular weight of 385.44 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
PubChem CID8748286
Molecular FormulaC21H25N2O5+
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
SMILESCC(C)OC(=O)c1ccc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H24N2O5/c1-14(2)28-21(25)16-5-7-17(8-6-16)22-20(24)12-23(3)11-15-4-9-18-19(10-15)27-13-26-18/h4-10,14H,11-13H2,1-3H3,(H,22,24)/p+1
InChIKeyMNBZXCVCXIPISQ-UHFFFAOYSA-O
XLogP1.63
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8745377
1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8746156
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698891
1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8747978
1,3-benzodioxol-5-ylmethyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8746696
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 8552175
1,3-benzodioxol-5-ylmethyl-methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]azanium
CID 8746882
1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 8748488
propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7780581
[2-(2-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 9303858

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium (CID 8748286) is 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium is CC(C)OC(=O)c1ccc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium?
The InChIKey is MNBZXCVCXIPISQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O5/c1-14(2)28-21(25)16-5-7-17(8-6-16)22-20(24)12-23(3)11-15-4-9-18-19(10-15)27-13-26-18/h4-10,14H,11-13H2,1-3H3,(H,22,24)/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium?
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium has a molecular weight of 385.44 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium is sourced from PubChem (CID 8748286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).