piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate

C15H19ClN2O4 — CID 141066771

IUPACpiperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
SMILESNc1c(Cl)cc(C(=O)OCN2CCCCC2)c2c1OCCO2
InChIInChI=1S/C15H19ClN2O4/c16-11-8-10(13-14(12(11)17)21-7-6-20-13)15(19)22-9-18-4-2-1-3-5-18/h8H,1-7,9,17H2
InChIKeyCHQORBKTFLJLHV-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.29
Rot. Bonds3

About piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate

piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate (PubChem CID 141066771) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate.

Molecular Properties

Compound Namepiperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
PubChem CID141066771
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Namepiperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
SMILESNc1c(Cl)cc(C(=O)OCN2CCCCC2)c2c1OCCO2
InChIInChI=1S/C15H19ClN2O4/c16-11-8-10(13-14(12(11)17)21-7-6-20-13)15(19)22-9-18-4-2-1-3-5-18/h8H,1-7,9,17H2
InChIKeyCHQORBKTFLJLHV-UHFFFAOYSA-N
XLogP2.29
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate 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

[(3R,4R)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
CID 54092099
[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
CID 70169576
[(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
[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid
CID 70169574
5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 23366983
[3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
CID 18695921
4-amino-5-chloro-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
CID 70065587
(1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane
CID 142114051
1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride
CID 23202583
1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one
CID 10411961
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride
CID 70095433

Frequently Asked Questions

What is the IUPAC name of piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The IUPAC name of piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate (CID 141066771) is piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate.
What is the SMILES notation for piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The canonical SMILES for piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate is Nc1c(Cl)cc(C(=O)OCN2CCCCC2)c2c1OCCO2.
What is the InChIKey of piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The InChIKey is CHQORBKTFLJLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c16-11-8-10(13-14(12(11)17)21-7-6-20-13)15(19)22-9-18-4-2-1-3-5-18/h8H,1-7,9,17H2.
What are the key properties of piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate has a molecular weight of 326.78 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ylmethyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate is sourced from PubChem (CID 141066771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).