2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C20H25NO3 — CID 45169578

IUPAC2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCC1CN(Cc2cccc(OC)c2)Cc2cc(OC)ccc2O1
InChIInChI=1S/C20H25NO3/c1-4-17-14-21(12-15-6-5-7-18(10-15)22-2)13-16-11-19(23-3)8-9-20(16)24-17/h5-11,17H,4,12-14H2,1-3H3
InChIKeyJMQHXMCEZJSAOD-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.88
Rot. Bonds5

About 2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45169578) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45169578
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCC1CN(Cc2cccc(OC)c2)Cc2cc(OC)ccc2O1
InChIInChI=1S/C20H25NO3/c1-4-17-14-21(12-15-6-5-7-18(10-15)22-2)13-16-11-19(23-3)8-9-20(16)24-17/h5-11,17H,4,12-14H2,1-3H3
InChIKeyJMQHXMCEZJSAOD-UHFFFAOYSA-N
XLogP3.88
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 45209081
(2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42499320
2-ethyl-7-methoxy-4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45216080
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
CID 118759707
4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 25296262
methyl 1-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetyl]piperidine-4-carboxylate
CID 42538252
2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 42321045
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methylsulfanylacetamide
CID 45175094
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-methylsulfanylacetamide
CID 42440260
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
CID 45182471
N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 126464576
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 45169578) is 2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is CCC1CN(Cc2cccc(OC)c2)Cc2cc(OC)ccc2O1.
What is the InChIKey of 2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is JMQHXMCEZJSAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-4-17-14-21(12-15-6-5-7-18(10-15)22-2)13-16-11-19(23-3)8-9-20(16)24-17/h5-11,17H,4,12-14H2,1-3H3.
What are the key properties of 2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 327.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45169578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).