[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium

C20H24ClN2O3+ — CID 7831609

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium
SMILESC[NH+](CC(=O)NCCc1ccc(Cl)cc1)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H23ClN2O3/c1-23(12-17-14-25-18-4-2-3-5-19(18)26-17)13-20(24)22-11-10-15-6-8-16(21)9-7-15/h2-9,17H,10-14H2,1H3,(H,22,24)/p+1/t17-/m0/s1
InChIKeyJITHVOXHLINYQG-KRWDZBQOSA-O
MW375.88 g/mol
LogP1.35
Rot. Bonds7

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium (PubChem CID 7831609) has the molecular formula C20H24ClN2O3+ and a molecular weight of 375.88 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium
PubChem CID7831609
Molecular FormulaC20H24ClN2O3+
Molecular Weight375.88 g/mol
Exact Mass375.15
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium
SMILESC[NH+](CC(=O)NCCc1ccc(Cl)cc1)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H23ClN2O3/c1-23(12-17-14-25-18-4-2-3-5-19(18)26-17)13-20(24)22-11-10-15-6-8-16(21)9-7-15/h2-9,17H,10-14H2,1H3,(H,22,24)/p+1/t17-/m0/s1
InChIKeyJITHVOXHLINYQG-KRWDZBQOSA-O
XLogP1.35
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 4784187
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
(2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9197406
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8793706
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9288101
2-[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111270407
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 42651635
2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 60502808
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8553185
4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 124758347
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium (CID 7831609) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium is C[NH+](CC(=O)NCCc1ccc(Cl)cc1)C[C@H]1COc2ccccc2O1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium?
The InChIKey is JITHVOXHLINYQG-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H23ClN2O3/c1-23(12-17-14-25-18-4-2-3-5-19(18)26-17)13-20(24)22-11-10-15-6-8-16(21)9-7-15/h2-9,17H,10-14H2,1H3,(H,22,24)/p+1/t17-/m0/s1.
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium has a molecular weight of 375.88 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-methylazanium is sourced from PubChem (CID 7831609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).