2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid

C16H23NO4 — CID 120510206

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid
SMILESCCCCC(NCc1cccc2c1OCCCO2)C(=O)O
InChIInChI=1S/C16H23NO4/c1-2-3-7-13(16(18)19)17-11-12-6-4-8-14-15(12)21-10-5-9-20-14/h4,6,8,13,17H,2-3,5,7,9-11H2,1H3,(H,18,19)
InChIKeyZJJIHZACIPAPJK-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.58
Rot. Bonds7

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid

2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid (PubChem CID 120510206) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid
PubChem CID120510206
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid
SMILESCCCCC(NCc1cccc2c1OCCCO2)C(=O)O
InChIInChI=1S/C16H23NO4/c1-2-3-7-13(16(18)19)17-11-12-6-4-8-14-15(12)21-10-5-9-20-14/h4,6,8,13,17H,2-3,5,7,9-11H2,1H3,(H,18,19)
InChIKeyZJJIHZACIPAPJK-UHFFFAOYSA-N
XLogP2.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid
CID 120510360
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid
CID 82364615
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide
CID 124556782
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol
CID 111449228
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
2-amino-N-(1,3-benzodioxol-4-ylmethyl)hexanamide
CID 61212479
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine
CID 93276562

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid (CID 120510206) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid is CCCCC(NCc1cccc2c1OCCCO2)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid?
The InChIKey is ZJJIHZACIPAPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-7-13(16(18)19)17-11-12-6-4-8-14-15(12)21-10-5-9-20-14/h4,6,8,13,17H,2-3,5,7,9-11H2,1H3,(H,18,19).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid?
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid is sourced from PubChem (CID 120510206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).