5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C17H24ClN3O3 — CID 23366983

IUPAC5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCN1CCC(N(C)C(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIInChI=1S/C17H24ClN3O3/c1-3-21-6-4-11(5-7-21)20(2)17(22)12-10-13(18)14(19)16-15(12)23-8-9-24-16/h10-11H,3-9,19H2,1-2H3
InChIKeyJKIREIUBYMLDIU-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.25
Rot. Bonds3

About 5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide

5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 23366983) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound Name5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID23366983
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCN1CCC(N(C)C(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIInChI=1S/C17H24ClN3O3/c1-3-21-6-4-11(5-7-21)20(2)17(22)12-10-13(18)14(19)16-15(12)23-8-9-24-16/h10-11H,3-9,19H2,1-2H3
InChIKeyJKIREIUBYMLDIU-UHFFFAOYSA-N
XLogP2.25
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-N-(1-ethylpiperidin-4-yl)-N-methylpyridine-3-carboxamide
CID 106993273
4-amino-2-chloro-N-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 61139107
N-(1-ethylpiperidin-4-yl)-2-hydroxy-N-methylbenzamide
CID 55002980
3-bromo-4-chloro-N-(1-ethylpiperidin-4-yl)-N-methylbenzamide
CID 103841606
piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
CID 141066771
[(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid
CID 158720026
2-bromo-N-(1-ethylpiperidin-4-yl)-N-methylbenzamide
CID 54877660
2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride
CID 70095433
4-amino-N-(1-ethylpiperidin-4-yl)-N,5-dimethylthiophene-2-carboxamide
CID 61092921
2-amino-N-(1-ethylpiperidin-4-yl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 105385564
2-amino-4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 61138918
2-amino-3,5-dichloro-N-cyclohexyl-N-methylbenzamide
CID 69376073

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of 5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 23366983) is 5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for 5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for 5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide is CCN1CCC(N(C)C(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.
What is the InChIKey of 5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is JKIREIUBYMLDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-3-21-6-4-11(5-7-21)20(2)17(22)12-10-13(18)14(19)16-15(12)23-8-9-24-16/h10-11H,3-9,19H2,1-2H3.
What are the key properties of 5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 353.85 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 23366983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).