6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C19H27ClN2O3 — CID 55407133

IUPAC6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(C)(CNC(=O)c1cc(Cl)c2c(c1)OCCCO2)N1CCCCC1
InChIInChI=1S/C19H27ClN2O3/c1-19(2,22-7-4-3-5-8-22)13-21-18(23)14-11-15(20)17-16(12-14)24-9-6-10-25-17/h11-12H,3-10,13H2,1-2H3,(H,21,23)
InChIKeyRPDIKYTZTWVWLJ-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.50
Rot. Bonds4

About 6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 55407133) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is 6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID55407133
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(C)(CNC(=O)c1cc(Cl)c2c(c1)OCCCO2)N1CCCCC1
InChIInChI=1S/C19H27ClN2O3/c1-19(2,22-7-4-3-5-8-22)13-21-18(23)14-11-15(20)17-16(12-14)24-9-6-10-25-17/h11-12H,3-10,13H2,1-2H3,(H,21,23)
InChIKeyRPDIKYTZTWVWLJ-UHFFFAOYSA-N
XLogP3.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide with MolForge

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Related Compounds

6-chloro-N-(2-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46554789
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 32765898
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 51181007
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
5-chloro-N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 65036686
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313795
6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 37312968
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43500876
7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 55407133) is 6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CC(C)(CNC(=O)c1cc(Cl)c2c(c1)OCCCO2)N1CCCCC1.
What is the InChIKey of 6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is RPDIKYTZTWVWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-19(2,22-7-4-3-5-8-22)13-21-18(23)14-11-15(20)17-16(12-14)24-9-6-10-25-17/h11-12H,3-10,13H2,1-2H3,(H,21,23).
What are the key properties of 6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 366.89 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 55407133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).