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

C18H20BrN2O3+ — CID 8747978

IUPAC1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)cc1Br
InChIInChI=1S/C18H19BrN2O3/c1-12-3-5-14(8-15(12)19)20-18(22)10-21(2)9-13-4-6-16-17(7-13)24-11-23-16/h3-8H,9-11H2,1-2H3,(H,20,22)/p+1
InChIKeyRIZAZCZWXOIVQA-UHFFFAOYSA-O
MW392.27 g/mol
LogP2.14
Rot. Bonds5

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

1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium (PubChem CID 8747978) has the molecular formula C18H20BrN2O3+ and a molecular weight of 392.27 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium
PubChem CID8747978
Molecular FormulaC18H20BrN2O3+
Molecular Weight392.27 g/mol
Exact Mass391.07
IUPAC Name1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)cc1Br
InChIInChI=1S/C18H19BrN2O3/c1-12-3-5-14(8-15(12)19)20-18(22)10-21(2)9-13-4-6-16-17(7-13)24-11-23-16/h3-8H,9-11H2,1-2H3,(H,20,22)/p+1
InChIKeyRIZAZCZWXOIVQA-UHFFFAOYSA-O
XLogP2.14
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 52.14
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-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8746696
1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698891
1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8746156
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
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-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 8748286
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea
CID 78874741
1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8747988
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide
CID 109022653
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057833

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium (CID 8747978) is 1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium is Cc1ccc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)cc1Br.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is RIZAZCZWXOIVQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19BrN2O3/c1-12-3-5-14(8-15(12)19)20-18(22)10-21(2)9-13-4-6-16-17(7-13)24-11-23-16/h3-8H,9-11H2,1-2H3,(H,20,22)/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium?
1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 392.27 g/mol, XLogP of 2.14, 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-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8747978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).