1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C17H23NO3 — CID 110770188

IUPAC1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCc1cc2c(cc1CC(=O)N1CCCCCC1)OCCO2
InChIInChI=1S/C17H23NO3/c1-13-10-15-16(21-9-8-20-15)11-14(13)12-17(19)18-6-4-2-3-5-7-18/h10-11H,2-9,12H2,1H3
InChIKeyNHYMEFVXJNATQA-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.71
Rot. Bonds2

About 1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 110770188) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID110770188
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCc1cc2c(cc1CC(=O)N1CCCCCC1)OCCO2
InChIInChI=1S/C17H23NO3/c1-13-10-15-16(21-9-8-20-15)11-14(13)12-17(19)18-6-4-2-3-5-7-18/h10-11H,2-9,12H2,1H3
InChIKeyNHYMEFVXJNATQA-UHFFFAOYSA-N
XLogP2.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-piperazin-1-ylethanone
CID 98020112
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110801706
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110800562
1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806798
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810001
1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]pentan-1-one
CID 110800779
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110770175
1-pyrrolidin-1-yl-2-(2,4,5-trimethylphenyl)ethanone
CID 110769594
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone
CID 170759940
2-(2,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 95970810
2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 110770188) is 1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is Cc1cc2c(cc1CC(=O)N1CCCCCC1)OCCO2.
What is the InChIKey of 1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is NHYMEFVXJNATQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-10-15-16(21-9-8-20-15)11-14(13)12-17(19)18-6-4-2-3-5-7-18/h10-11H,2-9,12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 289.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 110770188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).