5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C20H30ClN3O3 — CID 174294583

IUPAC5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCC(C)CN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC(C)O3)CC1
InChIInChI=1S/C20H30ClN3O3/c1-4-12(2)10-24-7-5-14(6-8-24)23-20(25)15-9-16(21)17(22)19-18(15)26-11-13(3)27-19/h9,12-14H,4-8,10-11,22H2,1-3H3,(H,23,25)
InChIKeyPQWMMQOWXRWHRZ-UHFFFAOYSA-N
MW395.93 g/mol
LogP3.32
Rot. Bonds5

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

5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 174294583) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound Name5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID174294583
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCC(C)CN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC(C)O3)CC1
InChIInChI=1S/C20H30ClN3O3/c1-4-12(2)10-24-7-5-14(6-8-24)23-20(25)15-9-16(21)17(22)19-18(15)26-11-13(3)27-19/h9,12-14H,4-8,10-11,22H2,1-3H3,(H,23,25)
InChIKeyPQWMMQOWXRWHRZ-UHFFFAOYSA-N
XLogP3.32
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-6-chloro-3-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide;hydrochloride
CID 174303552
5-amino-N-[1-(2-aminoethyl)piperidin-4-yl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 19783274
4-amino-5-chloro-N-[1-[3-(trideuterio(113C)methoxy)propyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 121225266
4-amino-5-chloro-N-[1-[3-(trideuteriomethoxy)propyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 162656583
6-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine
CID 89396975
2-amino-3-chloro-N-(1-ethylpiperidin-4-yl)benzamide
CID 115540437
5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride
CID 70092978
4-amino-5-chloro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1-benzofuran-7-carboxamide;hydrochloride
CID 23627252
4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 88883107
prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
CID 130302528
2,4-dichloro-N-(1-ethylpiperidin-4-yl)benzamide
CID 17174058
4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
CID 70071593

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of 5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 174294583) is 5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for 5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for 5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is CCC(C)CN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC(C)O3)CC1.
What is the InChIKey of 5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is PQWMMQOWXRWHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-4-12(2)10-24-7-5-14(6-8-24)23-20(25)15-9-16(21)17(22)19-18(15)26-11-13(3)27-19/h9,12-14H,4-8,10-11,22H2,1-3H3,(H,23,25).
What are the key properties of 5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 395.93 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 174294583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).