2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C20H23NO2 — CID 45208406

IUPAC2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC=CCOc1ccccc1CN1Cc2ccccc2OC(C)C1
InChIInChI=1S/C20H23NO2/c1-3-12-22-19-10-6-4-8-17(19)14-21-13-16(2)23-20-11-7-5-9-18(20)15-21/h3-11,16H,1,12-15H2,2H3
InChIKeyKIRZCKIESNLAPW-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.03
Rot. Bonds5

About 2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45208406) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45208406
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC=CCOc1ccccc1CN1Cc2ccccc2OC(C)C1
InChIInChI=1S/C20H23NO2/c1-3-12-22-19-10-6-4-8-17(19)14-21-13-16(2)23-20-11-7-5-9-18(20)15-21/h3-11,16H,1,12-15H2,2H3
InChIKeyKIRZCKIESNLAPW-UHFFFAOYSA-N
XLogP4.03
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[(5-methyl-1H-imidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126464538
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
CID 118758965
3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one
CID 126464747
2,6-dimethyl-4-[2-(2-prop-2-enoxyphenoxy)ethyl]morpholine
CID 2995550
(2R,6R)-2,6-dimethyl-4-[2-(2-prop-2-enoxyphenoxy)ethyl]morpholine
CID 7379931
2-[(2R)-1-(2-methylpropyl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586705
(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42438630
(2R,6S)-2,6-dimethyl-4-[3-(2-prop-2-enoxyphenoxy)propyl]morpholine
CID 7379543
(3S,4R)-4-phenyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-amine
CID 120769958
2-methyl-4-(2-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45202916
2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45180019
(2S,6S)-4-[(2-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 6937591

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 45208406) is 2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is C=CCOc1ccccc1CN1Cc2ccccc2OC(C)C1.
What is the InChIKey of 2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is KIRZCKIESNLAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-3-12-22-19-10-6-4-8-17(19)14-21-13-16(2)23-20-11-7-5-9-18(20)15-21/h3-11,16H,1,12-15H2,2H3.
What are the key properties of 2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 309.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45208406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).