(2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium

C19H21Cl2N2O3+ — CID 9196894

IUPAC(2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc2c(c1)OCCCO2)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N2O3/c1-23(11-13-3-4-14(20)9-16(13)21)12-19(24)22-15-5-6-17-18(10-15)26-8-2-7-25-17/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,22,24)/p+1
InChIKeyXRCJHWCVHBINDJ-UHFFFAOYSA-O
MW396.29 g/mol
LogP2.81
Rot. Bonds5

About (2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium

(2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium (PubChem CID 9196894) has the molecular formula C19H21Cl2N2O3+ and a molecular weight of 396.29 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium
PubChem CID9196894
Molecular FormulaC19H21Cl2N2O3+
Molecular Weight396.29 g/mol
Exact Mass395.09
IUPAC Name(2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc2c(c1)OCCCO2)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N2O3/c1-23(11-13-3-4-14(20)9-16(13)21)12-19(24)22-15-5-6-17-18(10-15)26-8-2-7-25-17/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,22,24)/p+1
InChIKeyXRCJHWCVHBINDJ-UHFFFAOYSA-O
XLogP2.81
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057833
1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9338752
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
(2,4-dichlorophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
CID 9197024
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 18206805
2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111024864
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium
CID 9252392
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide
CID 108952650
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetamide
CID 24681096

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of (2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium (CID 9196894) is (2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccc2c(c1)OCCCO2)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium?
The InChIKey is XRCJHWCVHBINDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20Cl2N2O3/c1-23(11-13-3-4-14(20)9-16(13)21)12-19(24)22-15-5-6-17-18(10-15)26-8-2-7-25-17/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,22,24)/p+1.
What are the key properties of (2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium?
(2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium has a molecular weight of 396.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9196894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).