methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate

C15H21NO3 — CID 82533696

IUPACmethyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate
SMILESCCN1CCOc2ccc(CCCC(=O)OC)cc21
InChIInChI=1S/C15H21NO3/c1-3-16-9-10-19-14-8-7-12(11-13(14)16)5-4-6-15(17)18-2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyPVZHKCOQAROJMY-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.40
Rot. Bonds5

About methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate

methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate (PubChem CID 82533696) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate
PubChem CID82533696
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate
SMILESCCN1CCOc2ccc(CCCC(=O)OC)cc21
InChIInChI=1S/C15H21NO3/c1-3-16-9-10-19-14-8-7-12(11-13(14)16)5-4-6-15(17)18-2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyPVZHKCOQAROJMY-UHFFFAOYSA-N
XLogP2.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate with MolForge

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Related Compounds

methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate
CID 82533702
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanamine
CID 82340042
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615
methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate
CID 82533722
2-[6-[2-(dipropylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416691
2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 82262013
4-ethyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 89030466
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662
2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416696
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
CID 60870308
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate?
The IUPAC name of methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate (CID 82533696) is methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate.
What is the SMILES notation for methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate?
The canonical SMILES for methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate is CCN1CCOc2ccc(CCCC(=O)OC)cc21.
What is the InChIKey of methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate?
The InChIKey is PVZHKCOQAROJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-16-9-10-19-14-8-7-12(11-13(14)16)5-4-6-15(17)18-2/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate?
methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate has a molecular weight of 263.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate is sourced from PubChem (CID 82533696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).