[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium

C17H18ClN2O3+ — CID 9057833

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1Cl
InChIInChI=1S/C17H17ClN2O3/c1-20(9-12-4-2-3-5-14(12)18)10-17(21)19-13-6-7-15-16(8-13)23-11-22-15/h2-8H,9-11H2,1H3,(H,19,21)/p+1
InChIKeyXUDYRLIOBDKVMQ-UHFFFAOYSA-O
MW333.80 g/mol
LogP1.72
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium (PubChem CID 9057833) has the molecular formula C17H18ClN2O3+ and a molecular weight of 333.80 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
PubChem CID9057833
Molecular FormulaC17H18ClN2O3+
Molecular Weight333.80 g/mol
Exact Mass333.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1Cl
InChIInChI=1S/C17H17ClN2O3/c1-20(9-12-4-2-3-5-14(12)18)10-17(21)19-13-6-7-15-16(8-13)23-11-22-15/h2-8H,9-11H2,1H3,(H,19,21)/p+1
InChIKeyXUDYRLIOBDKVMQ-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

(2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium
CID 9196894
(2-chlorophenyl)methyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9058001
1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8745377
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698891
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium
CID 9252392
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8964028
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2449031
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

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium (CID 9057833) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium is C[NH+](CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1Cl.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium?
The InChIKey is XUDYRLIOBDKVMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17ClN2O3/c1-20(9-12-4-2-3-5-14(12)18)10-17(21)19-13-6-7-15-16(8-13)23-11-22-15/h2-8H,9-11H2,1H3,(H,19,21)/p+1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-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 [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9057833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).