3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid

C14H19NO4 — CID 65234367

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
SMILESCCNC(CC(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO4/c1-2-15-11(9-14(16)17)10-4-5-12-13(8-10)19-7-3-6-18-12/h4-5,8,11,15H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyJTXYUBYVNJAKAG-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.97
Rot. Bonds5

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid (PubChem CID 65234367) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
PubChem CID65234367
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
SMILESCCNC(CC(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO4/c1-2-15-11(9-14(16)17)10-4-5-12-13(8-10)19-7-3-6-18-12/h4-5,8,11,15H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyJTXYUBYVNJAKAG-UHFFFAOYSA-N
XLogP1.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
CID 65235132
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
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
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-4-methoxy-3-methylbutan-1-amine
CID 105143343
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid
CID 66097078
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 64609651
2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 62116838

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid (CID 65234367) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid is CCNC(CC(=O)O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid?
The InChIKey is JTXYUBYVNJAKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-15-11(9-14(16)17)10-4-5-12-13(8-10)19-7-3-6-18-12/h4-5,8,11,15H,2-3,6-7,9H2,1H3,(H,16,17).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid is sourced from PubChem (CID 65234367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).