4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide

C18H19ClN2O3 — CID 119683223

IUPAC4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-2-21(18(22)14-8-7-12(20)9-15(14)19)10-13-11-23-16-5-3-4-6-17(16)24-13/h3-9,13H,2,10-11,20H2,1H3
InChIKeyXVDYHJOXJKAVOJ-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.22
Rot. Bonds4

About 4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide

4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide (PubChem CID 119683223) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide.

Molecular Properties

Compound Name4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide
PubChem CID119683223
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-2-21(18(22)14-8-7-12(20)9-15(14)19)10-13-11-23-16-5-3-4-6-17(16)24-13/h3-9,13H,2,10-11,20H2,1H3
InChIKeyXVDYHJOXJKAVOJ-UHFFFAOYSA-N
XLogP3.22
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-hydroxybenzamide
CID 112791959
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide
CID 97329069
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
4-amino-N-benzyl-2-chloro-N-ethylbenzamide
CID 28748815
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-fluorobenzamide
CID 78771786
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-4-methoxybenzamide
CID 78711266
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1,3-thiazole-4-carboxamide
CID 63036864
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methylsulfonylmethyl)benzamide
CID 55388537
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-methylbutanamide
CID 61260918
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide?
The IUPAC name of 4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide (CID 119683223) is 4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide.
What is the SMILES notation for 4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide?
The canonical SMILES for 4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide is CCN(CC1COc2ccccc2O1)C(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide?
The InChIKey is XVDYHJOXJKAVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-2-21(18(22)14-8-7-12(20)9-15(14)19)10-13-11-23-16-5-3-4-6-17(16)24-13/h3-9,13H,2,10-11,20H2,1H3.
What are the key properties of 4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide?
4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide has a molecular weight of 346.81 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide is sourced from PubChem (CID 119683223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).