2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide

C20H30ClN3O3 — CID 139909477

IUPAC2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide
SMILESCCCCN1CCC(CC2COc3c(CC(N)=O)cc(Cl)c(N)c3O2)CC1
InChIInChI=1S/C20H30ClN3O3/c1-2-3-6-24-7-4-13(5-8-24)9-15-12-26-19-14(11-17(22)25)10-16(21)18(23)20(19)27-15/h10,13,15H,2-9,11-12,23H2,1H3,(H2,22,25)
InChIKeyDBXONOMOZNCDNU-UHFFFAOYSA-N
MW395.93 g/mol
LogP2.99
Rot. Bonds7

About 2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide

2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide (PubChem CID 139909477) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide.

Molecular Properties

Compound Name2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide
PubChem CID139909477
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide
SMILESCCCCN1CCC(CC2COc3c(CC(N)=O)cc(Cl)c(N)c3O2)CC1
InChIInChI=1S/C20H30ClN3O3/c1-2-3-6-24-7-4-13(5-8-24)9-15-12-26-19-14(11-17(22)25)10-16(21)18(23)20(19)27-15/h10,13,15H,2-9,11-12,23H2,1H3,(H2,22,25)
InChIKeyDBXONOMOZNCDNU-UHFFFAOYSA-N
XLogP2.99
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.99
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-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 23207727
5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
CID 19068147
5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride
CID 70092978
2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride
CID 70095433
4-amino-2-[(1-butylpiperidin-4-yl)methyl]-5-chloro-1-benzofuran-7-carboxamide
CID 70055953
5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid
CID 67593039
(1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane
CID 142114051
(1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate
CID 159407391
[(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
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
[1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride
CID 67720139
4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one
CID 57005847

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide?
The IUPAC name of 2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide (CID 139909477) is 2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide.
What is the SMILES notation for 2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide?
The canonical SMILES for 2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide is CCCCN1CCC(CC2COc3c(CC(N)=O)cc(Cl)c(N)c3O2)CC1.
What is the InChIKey of 2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide?
The InChIKey is DBXONOMOZNCDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-2-3-6-24-7-4-13(5-8-24)9-15-12-26-19-14(11-17(22)25)10-16(21)18(23)20(19)27-15/h10,13,15H,2-9,11-12,23H2,1H3,(H2,22,25).
What are the key properties of 2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide?
2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide has a molecular weight of 395.93 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide is sourced from PubChem (CID 139909477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).