(1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate

C19H26ClNO4 — CID 159407391

IUPAC(1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate
SMILESCCCCN1CCC(OC(=O)c2ccc(Cl)c3c2OCC(C)O3)CC1
InChIInChI=1S/C19H26ClNO4/c1-3-4-9-21-10-7-14(8-11-21)25-19(22)15-5-6-16(20)18-17(15)23-12-13(2)24-18/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyLODCAKBESAZSLP-UHFFFAOYSA-N
MW367.87 g/mol
LogP3.92
Rot. Bonds5

About (1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate

(1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate (PubChem CID 159407391) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate
PubChem CID159407391
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Name(1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate
SMILESCCCCN1CCC(OC(=O)c2ccc(Cl)c3c2OCC(C)O3)CC1
InChIInChI=1S/C19H26ClNO4/c1-3-4-9-21-10-7-14(8-11-21)25-19(22)15-5-6-16(20)18-17(15)23-12-13(2)24-18/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyLODCAKBESAZSLP-UHFFFAOYSA-N
XLogP3.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride
CID 67720139
2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide
CID 139909477
(1-butylpiperidin-4-yl) N-(2-hydroxyethyl)carbamate
CID 23171365
[1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 142663789
5-amino-6-chloro-3-methyl-N-[1-(2-methylbutyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 174294583
(1-butylpiperidin-4-yl) 2-(2-phenylphenyl)acetate
CID 59600654
5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 23207727
(1-butylpiperidin-4-yl) 1-methylpyrido[1,2-a]indole-10-carboxylate
CID 158057663
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
(1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate
CID 159303147
4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one
CID 57005847
oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 67606533

Frequently Asked Questions

What is the IUPAC name of (1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The IUPAC name of (1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate (CID 159407391) is (1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate.
What is the SMILES notation for (1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The canonical SMILES for (1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate is CCCCN1CCC(OC(=O)c2ccc(Cl)c3c2OCC(C)O3)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The InChIKey is LODCAKBESAZSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-3-4-9-21-10-7-14(8-11-21)25-19(22)15-5-6-16(20)18-17(15)23-12-13(2)24-18/h5-6,13-14H,3-4,7-12H2,1-2H3.
What are the key properties of (1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
(1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate has a molecular weight of 367.87 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate is sourced from PubChem (CID 159407391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).