2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone

C18H26N2O4 — CID 169422033

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone
SMILESCN(C)[C@@H]1CC[C@H](CO)CN(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H26N2O4/c1-19(2)15-5-3-14(11-21)9-20(10-15)18(22)8-13-4-6-16-17(7-13)24-12-23-16/h4,6-7,14-15,21H,3,5,8-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyDFYCQWXKFXOJAA-LSDHHAIUSA-N
MW334.42 g/mol
LogP1.12
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 169422033) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID169422033
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone
SMILESCN(C)[C@@H]1CC[C@H](CO)CN(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H26N2O4/c1-19(2)15-5-3-14(11-21)9-20(10-15)18(22)8-13-4-6-16-17(7-13)24-12-23-16/h4,6-7,14-15,21H,3,5,8-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyDFYCQWXKFXOJAA-LSDHHAIUSA-N
XLogP1.12
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone with MolForge

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Related Compounds

1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 169412311
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 42300271
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323507
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124590253
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[2-(1,3-benzodioxol-5-yl)acetyl]-3-[(dimethylsulfamoylamino)methyl]piperidine
CID 72912279
(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95545466
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 87000385
2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 167853433

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone (CID 169422033) is 2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone is CN(C)[C@@H]1CC[C@H](CO)CN(C(=O)Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is DFYCQWXKFXOJAA-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-19(2)15-5-3-14(11-21)9-20(10-15)18(22)8-13-4-6-16-17(7-13)24-12-23-16/h4,6-7,14-15,21H,3,5,8-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 334.42 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 169422033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).