N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride

C16H23ClN2O3 — CID 119443523

IUPACN-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride
SMILESCN(C(=O)c1ccc2c(c1)OCCCO2)C1CCNCC1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-18(13-5-7-17-8-6-13)16(19)12-3-4-14-15(11-12)21-10-2-9-20-14;/h3-4,11,13,17H,2,5-10H2,1H3;1H
InChIKeyCRSOPCZBOCTYDG-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.09
Rot. Bonds2

About N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride

N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride (PubChem CID 119443523) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride
PubChem CID119443523
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC NameN-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride
SMILESCN(C(=O)c1ccc2c(c1)OCCCO2)C1CCNCC1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-18(13-5-7-17-8-6-13)16(19)12-3-4-14-15(11-12)21-10-2-9-20-14;/h3-4,11,13,17H,2,5-10H2,1H3;1H
InChIKeyCRSOPCZBOCTYDG-UHFFFAOYSA-N
XLogP2.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 12641855
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
CID 24688672
N-methyl-N-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 71642366
N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide
CID 107728861
N-methyl-1-oxo-N-piperidin-4-yl-3H-2-benzofuran-5-carboxamide
CID 90190064
4-chloro-3-fluoro-N-methyl-N-piperidin-4-ylbenzamide
CID 107990085
4-(1,3-dithiolan-2-yl)-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442633
N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide
CID 104974458
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone
CID 116571072
N-(azepan-4-yl)-4-bromo-N-methylbenzamide
CID 104974446
N,3,5-trimethyl-N-piperidin-4-ylbenzamide
CID 43602069
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide
CID 119442101

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride?
The IUPAC name of N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride (CID 119443523) is N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride.
What is the SMILES notation for N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride?
The canonical SMILES for N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride is CN(C(=O)c1ccc2c(c1)OCCCO2)C1CCNCC1.Cl.
What is the InChIKey of N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride?
The InChIKey is CRSOPCZBOCTYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-18(13-5-7-17-8-6-13)16(19)12-3-4-14-15(11-12)21-10-2-9-20-14;/h3-4,11,13,17H,2,5-10H2,1H3;1H.
What are the key properties of N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride?
N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 119443523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).