1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium

C17H18ClN2O3+ — CID 8745956

IUPAC1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17ClN2O3/c1-20(9-12-2-7-15-16(8-12)23-11-22-15)10-17(21)19-14-5-3-13(18)4-6-14/h2-8H,9-11H2,1H3,(H,19,21)/p+1
InChIKeyLZGYMCTVFYQMEI-UHFFFAOYSA-O
MW333.80 g/mol
LogP1.72
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium

1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8745956) has the molecular formula C17H18ClN2O3+ and a molecular weight of 333.80 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
PubChem CID8745956
Molecular FormulaC17H18ClN2O3+
Molecular Weight333.80 g/mol
Exact Mass333.10
IUPAC Name1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17ClN2O3/c1-20(9-12-2-7-15-16(8-12)23-11-22-15)10-17(21)19-14-5-3-13(18)4-6-14/h2-8H,9-11H2,1H3,(H,19,21)/p+1
InChIKeyLZGYMCTVFYQMEI-UHFFFAOYSA-O
XLogP1.72
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
1,3-benzodioxol-5-ylmethyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8746696
1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8747978
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 8748286
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698891
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
CID 9040849
1,3-benzodioxol-5-ylmethyl-methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]azanium
CID 8746882
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057833
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium
CID 9252392
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2449031

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium (CID 8745956) is 1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(Cl)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is LZGYMCTVFYQMEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17ClN2O3/c1-20(9-12-2-7-15-16(8-12)23-11-22-15)10-17(21)19-14-5-3-13(18)4-6-14/h2-8H,9-11H2,1H3,(H,19,21)/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 333.80 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8745956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).