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

C14H20N2O3 — CID 63192811

IUPAC3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid
SMILESCCNC(CN1CCOc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-15-12(14(17)18)10-16-7-8-19-13-6-4-3-5-11(13)9-16/h3-6,12,15H,2,7-10H2,1H3,(H,17,18)
InChIKeyBEAIEIPNJDFYLM-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.94
Rot. Bonds5

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

3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid (PubChem CID 63192811) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid
PubChem CID63192811
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid
SMILESCCNC(CN1CCOc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-15-12(14(17)18)10-16-7-8-19-13-6-4-3-5-11(13)9-16/h3-6,12,15H,2,7-10H2,1H3,(H,17,18)
InChIKeyBEAIEIPNJDFYLM-UHFFFAOYSA-N
XLogP0.94
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethylpentan-2-amine
CID 63189420
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpropan-2-amine
CID 63189675
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide
CID 63193188
(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine
CID 112736679
2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid
CID 81084567
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-methylphenyl)ethanol
CID 63192897
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethylpentan-1-amine
CID 63192695
2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
CID 166748781
(1R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-fluorophenyl)ethanol
CID 124506000
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile
CID 64536951

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid?
The IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid (CID 63192811) is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid.
What is the SMILES notation for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid?
The canonical SMILES for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid is CCNC(CN1CCOc2ccccc2C1)C(=O)O.
What is the InChIKey of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid?
The InChIKey is BEAIEIPNJDFYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-15-12(14(17)18)10-16-7-8-19-13-6-4-3-5-11(13)9-16/h3-6,12,15H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid?
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid is sourced from PubChem (CID 63192811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).