N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C17H24N2O3 — CID 119558128

IUPACN-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCCC1CCCNC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H24N2O3/c20-17(19-8-6-13-3-1-7-18-12-13)14-4-5-15-16(11-14)22-10-2-9-21-15/h4-5,11,13,18H,1-3,6-10,12H2,(H,19,20)
InChIKeyWJCLTAOZRRIWCT-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.97
Rot. Bonds4

About N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 119558128) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID119558128
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC NameN-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCCC1CCCNC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H24N2O3/c20-17(19-8-6-13-3-1-7-18-12-13)14-4-5-15-16(11-14)22-10-2-9-21-15/h4-5,11,13,18H,1-3,6-10,12H2,(H,19,20)
InChIKeyWJCLTAOZRRIWCT-UHFFFAOYSA-N
XLogP1.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-N-(2-piperidin-3-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 119555122
N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114793811
4-iodo-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119554925
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119558343
2-oxo-N-(2-piperidin-3-ylethyl)-1H-pyridine-4-carboxamide
CID 103806761
3-bromo-4-chloro-N-(2-piperidin-3-ylethyl)benzamide
CID 107990344
3-fluoro-4-methyl-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119556963
4-chloro-3-fluoro-N-(2-piperidin-3-ylethyl)benzamide
CID 107990343
3-chloro-N-(2-piperidin-3-ylethyl)benzamide
CID 63628186
1-N-methyl-3-N-(2-piperidin-3-ylethyl)benzene-1,3-dicarboxamide
CID 119559534
3,4-dimethoxy-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119557335
3-iodo-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119555518

Frequently Asked Questions

What is the IUPAC name of N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 119558128) is N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(NCCC1CCCNC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is WJCLTAOZRRIWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c20-17(19-8-6-13-3-1-7-18-12-13)14-4-5-15-16(11-14)22-10-2-9-21-15/h4-5,11,13,18H,1-3,6-10,12H2,(H,19,20).
What are the key properties of N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 119558128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).