2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride

C19H27ClN2O3 — CID 119756187

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H26N2O3.ClH/c22-19(11-14-8-15-3-4-16(9-14)21-15)20-12-13-2-5-17-18(10-13)24-7-1-6-23-17;/h2,5,10,14-16,21H,1,3-4,6-9,11-12H2,(H,20,22);1H
InChIKeyPZBAOYFQCAEKAR-UHFFFAOYSA-N
MW366.89 g/mol
LogP2.81
Rot. Bonds4

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride (PubChem CID 119756187) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride
PubChem CID119756187
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H26N2O3.ClH/c22-19(11-14-8-15-3-4-16(9-14)21-15)20-12-13-2-5-17-18(10-13)24-7-1-6-23-17;/h2,5,10,14-16,21H,1,3-4,6-9,11-12H2,(H,20,22);1H
InChIKeyPZBAOYFQCAEKAR-UHFFFAOYSA-N
XLogP2.81
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 119684803
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]acetamide
CID 119842534
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119668960
(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide
CID 120626507
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119307661
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride (CID 119756187) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride is Cl.O=C(CC1CC2CCC(C1)N2)NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride?
The InChIKey is PZBAOYFQCAEKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3.ClH/c22-19(11-14-8-15-3-4-16(9-14)21-15)20-12-13-2-5-17-18(10-13)24-7-1-6-23-17;/h2,5,10,14-16,21H,1,3-4,6-9,11-12H2,(H,20,22);1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride has a molecular weight of 366.89 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 119756187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).