2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide

C19H28N2O3 — CID 91829779

IUPAC2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
SMILESO=C(CN1CCCCCCC1)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H28N2O3/c22-19(15-21-9-4-2-1-3-5-10-21)20-14-16-7-8-17-18(13-16)24-12-6-11-23-17/h7-8,13H,1-6,9-12,14-15H2,(H,20,22)
InChIKeyHXHDASLOXONVBO-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.73
Rot. Bonds4

About 2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide

2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide (PubChem CID 91829779) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
PubChem CID91829779
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
SMILESO=C(CN1CCCCCCC1)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H28N2O3/c22-19(15-21-9-4-2-1-3-5-10-21)20-14-16-7-8-17-18(13-16)24-12-6-11-23-17/h7-8,13H,1-6,9-12,14-15H2,(H,20,22)
InChIKeyHXHDASLOXONVBO-UHFFFAOYSA-N
XLogP2.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55494077
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701509
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 30304866
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanopiperidin-1-yl)acetamide
CID 171701277

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide?
The IUPAC name of 2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide (CID 91829779) is 2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide.
What is the SMILES notation for 2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide?
The canonical SMILES for 2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide is O=C(CN1CCCCCCC1)NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide?
The InChIKey is HXHDASLOXONVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c22-19(15-21-9-4-2-1-3-5-10-21)20-14-16-7-8-17-18(13-16)24-12-6-11-23-17/h7-8,13H,1-6,9-12,14-15H2,(H,20,22).
What are the key properties of 2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide?
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide has a molecular weight of 332.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide is sourced from PubChem (CID 91829779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).