2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone

C16H23NO2 — CID 82246207

IUPAC2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
SMILESCc1cc(C(=O)CN(C)C)c(C)c2c1OCCCC2
InChIInChI=1S/C16H23NO2/c1-11-9-14(15(18)10-17(3)4)12(2)13-7-5-6-8-19-16(11)13/h9H,5-8,10H2,1-4H3
InChIKeySEDWJIHDZUHZFW-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.76
Rot. Bonds3

About 2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone

2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone (PubChem CID 82246207) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
PubChem CID82246207
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
SMILESCc1cc(C(=O)CN(C)C)c(C)c2c1OCCCC2
InChIInChI=1S/C16H23NO2/c1-11-9-14(15(18)10-17(3)4)12(2)13-7-5-6-8-19-16(11)13/h9H,5-8,10H2,1-4H3
InChIKeySEDWJIHDZUHZFW-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone?
The IUPAC name of 2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone (CID 82246207) is 2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone?
The canonical SMILES for 2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone is Cc1cc(C(=O)CN(C)C)c(C)c2c1OCCCC2.
What is the InChIKey of 2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone?
The InChIKey is SEDWJIHDZUHZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-9-14(15(18)10-17(3)4)12(2)13-7-5-6-8-19-16(11)13/h9H,5-8,10H2,1-4H3.
What are the key properties of 2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone?
2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone has a molecular weight of 261.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone is sourced from PubChem (CID 82246207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).