methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate

C15H21NO4 — CID 65235132

IUPACmethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
SMILESCCNC(CC(=O)OC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H21NO4/c1-3-16-12(10-15(17)18-2)11-5-6-13-14(9-11)20-8-4-7-19-13/h5-6,9,12,16H,3-4,7-8,10H2,1-2H3
InChIKeyLQVWACRROPNJMZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.06
Rot. Bonds5

About methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate

methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate (PubChem CID 65235132) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
PubChem CID65235132
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
SMILESCCNC(CC(=O)OC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H21NO4/c1-3-16-12(10-15(17)18-2)11-5-6-13-14(9-11)20-8-4-7-19-13/h5-6,9,12,16H,3-4,7-8,10H2,1-2H3
InChIKeyLQVWACRROPNJMZ-UHFFFAOYSA-N
XLogP2.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622
methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 66096414
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-4-methoxy-3-methylbutan-1-amine
CID 105143343
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxy-N-ethylpropan-1-amine
CID 105143404
2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 62116838
methyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65235012
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 66097936
methyl 3-(ethylamino)-3-(4-phenylphenyl)propanoate
CID 65235244

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate?
The IUPAC name of methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate (CID 65235132) is methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate.
What is the SMILES notation for methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate?
The canonical SMILES for methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate is CCNC(CC(=O)OC)c1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate?
The InChIKey is LQVWACRROPNJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-16-12(10-15(17)18-2)11-5-6-13-14(9-11)20-8-4-7-19-13/h5-6,9,12,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate?
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate has a molecular weight of 279.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate is sourced from PubChem (CID 65235132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).