N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C16H18N2O3 — CID 47793802

IUPACN-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OCCCO2)C1(C#N)CCC1
InChIInChI=1S/C16H18N2O3/c1-18(16(11-17)6-2-7-16)15(19)12-4-5-13-14(10-12)21-9-3-8-20-13/h4-5,10H,2-3,6-9H2,1H3
InChIKeyWPTXTTZVIPNGRP-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.37
Rot. Bonds2

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

N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 47793802) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID47793802
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OCCCO2)C1(C#N)CCC1
InChIInChI=1S/C16H18N2O3/c1-18(16(11-17)6-2-7-16)15(19)12-4-5-13-14(10-12)21-9-3-8-20-13/h4-5,10H,2-3,6-9H2,1H3
InChIKeyWPTXTTZVIPNGRP-UHFFFAOYSA-N
XLogP2.37
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-cyanocyclopentyl)-4-fluoro-N-methylbenzamide
CID 82130674
3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide
CID 107951776
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012958
N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94649673
N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253898
N-[(1R)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253899
2,6-dichloro-N-(1-cyanocyclohexyl)-N-methylpyridine-4-carboxamide
CID 61215479
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1,2-dione
CID 82131097
N-(1-cyanocyclobutyl)-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 47793828
N-(1-cyanocyclobutyl)-2-[2-(dimethylamino)ethoxy]-N-methylpyridine-4-carboxamide
CID 84592772
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 47793802) is N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is CN(C(=O)c1ccc2c(c1)OCCCO2)C1(C#N)CCC1.
What is the InChIKey of N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is WPTXTTZVIPNGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-18(16(11-17)6-2-7-16)15(19)12-4-5-13-14(10-12)21-9-3-8-20-13/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 47793802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).