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N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride

C17H19ClN2O3 — CID 110787889

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ccc2c(c1)OCCCO2)c1cccnc1
InChIInChI=1S/C17H18N2O3.ClH/c20-17(14-3-1-7-18-12-14)19-8-6-13-4-5-15-16(11-13)22-10-2-9-21-15;/h1,3-5,7,11-12H,2,6,8-10H2,(H,19,20);1H
InChIKeyGUFGETXYFNESPK-UHFFFAOYSA-N
MW334.80 g/mol
LogP2.64
Rot. Bonds4

About N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride

N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride (PubChem CID 110787889) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride
PubChem CID110787889
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC NameN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ccc2c(c1)OCCCO2)c1cccnc1
InChIInChI=1S/C17H18N2O3.ClH/c20-17(14-3-1-7-18-12-14)19-8-6-13-4-5-15-16(11-13)22-10-2-9-21-15;/h1,3-5,7,11-12H,2,6,8-10H2,(H,19,20);1H
InChIKeyGUFGETXYFNESPK-UHFFFAOYSA-N
XLogP2.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride (CID 110787889) is N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride is Cl.O=C(NCCc1ccc2c(c1)OCCCO2)c1cccnc1.
What is the InChIKey of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride?
The InChIKey is GUFGETXYFNESPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3.ClH/c20-17(14-3-1-7-18-12-14)19-8-6-13-4-5-15-16(11-13)22-10-2-9-21-15;/h1,3-5,7,11-12H,2,6,8-10H2,(H,19,20);1H.
What are the key properties of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride?
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride has a molecular weight of 334.80 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 110787889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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