(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium

C20H24ClN2O3+ — CID 9038972

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H23ClN2O3/c1-13-5-4-6-14(2)19(13)22-18(24)12-23(3)11-15-9-16(21)20-17(10-15)25-7-8-26-20/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,22,24)/p+1
InChIKeyPOYQKHGQLWPFCM-UHFFFAOYSA-O
MW375.88 g/mol
LogP2.38
Rot. Bonds5

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9038972) has the molecular formula C20H24ClN2O3+ and a molecular weight of 375.88 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID9038972
Molecular FormulaC20H24ClN2O3+
Molecular Weight375.88 g/mol
Exact Mass375.15
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H23ClN2O3/c1-13-5-4-6-14(2)19(13)22-18(24)12-23(3)11-15-9-16(21)20-17(10-15)25-7-8-26-20/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,22,24)/p+1
InChIKeyPOYQKHGQLWPFCM-UHFFFAOYSA-O
XLogP2.38
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27760430
1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8747988
[2-(2,6-dichloroanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 2699964
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9428640
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)acetamide
CID 17397609
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9043821
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909306
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 27015953
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045226
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655103
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024893

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium (CID 9038972) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1cccc(C)c1NC(=O)C[NH+](C)Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is POYQKHGQLWPFCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClN2O3/c1-13-5-4-6-14(2)19(13)22-18(24)12-23(3)11-15-9-16(21)20-17(10-15)25-7-8-26-20/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,22,24)/p+1.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 375.88 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9038972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).