ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine

C14H23NO — CID 178025100

IUPACethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC.CCC1c2ccccc2OCCN1C
InChIInChI=1S/C12H17NO.C2H6/c1-3-11-10-6-4-5-7-12(10)14-9-8-13(11)2;1-2/h4-7,11H,3,8-9H2,1-2H3;1-2H3
InChIKeyQHFSILBKNUMWAR-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.49
Rot. Bonds1

About ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine

ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 178025100) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Nameethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID178025100
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Nameethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC.CCC1c2ccccc2OCCN1C
InChIInChI=1S/C12H17NO.C2H6/c1-3-11-10-6-4-5-7-12(10)14-9-8-13(11)2;1-2/h4-7,11H,3,8-9H2,1-2H3;1-2H3
InChIKeyQHFSILBKNUMWAR-UHFFFAOYSA-N
XLogP3.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
4-methyl-2,3-dihydro-1,4-benzoxazine;propane
CID 143401269
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methyl]-4-propylpiperazine
CID 124881489
ethane;4-methyl-2,3-dihydro-1,4-benzoxazine
CID 142222866
(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 138024837
(2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
CID 125421792
5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110872050
2,3-dihydro-1-benzofuran;ethane;propane
CID 91022099
2-(3,4-dihydro-2H-chromen-4-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 56792165
ethane;N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 143399161

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 178025100) is ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine is CC.CCC1c2ccccc2OCCN1C.
What is the InChIKey of ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is QHFSILBKNUMWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C2H6/c1-3-11-10-6-4-5-7-12(10)14-9-8-13(11)2;1-2/h4-7,11H,3,8-9H2,1-2H3;1-2H3.
What are the key properties of ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 221.34 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 178025100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).