3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

C13H14N2O3 — CID 115173480

IUPAC3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
SMILESN#CCCC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H14N2O3/c14-6-1-3-13(16)15-10-4-5-11-12(9-10)18-8-2-7-17-11/h4-5,9H,1-3,7-8H2,(H,15,16)
InChIKeyPZQWZEZWABEDJF-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.09
Rot. Bonds3

About 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (PubChem CID 115173480) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide.

Molecular Properties

Compound Name3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
PubChem CID115173480
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
SMILESN#CCCC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H14N2O3/c14-6-1-3-13(16)15-10-4-5-11-12(9-10)18-8-2-7-17-11/h4-5,9H,1-3,7-8H2,(H,15,16)
InChIKeyPZQWZEZWABEDJF-UHFFFAOYSA-N
XLogP2.09
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 115173560
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
2-[2-cyanoethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 78821963
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
CID 82122796
2-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 47097716
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The IUPAC name of 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (CID 115173480) is 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide.
What is the SMILES notation for 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The canonical SMILES for 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide is N#CCCC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The InChIKey is PZQWZEZWABEDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-6-1-3-13(16)15-10-4-5-11-12(9-10)18-8-2-7-17-11/h4-5,9H,1-3,7-8H2,(H,15,16).
What are the key properties of 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide has a molecular weight of 246.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide is sourced from PubChem (CID 115173480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).