2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide

C14H21N3O2 — CID 63192985

IUPAC2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide
SMILESCC(N)(CCN1CCOc2ccccc2C1)C(N)=O
InChIInChI=1S/C14H21N3O2/c1-14(16,13(15)18)6-7-17-8-9-19-12-5-3-2-4-11(12)10-17/h2-5H,6-10,16H2,1H3,(H2,15,18)
InChIKeyQFTUMNBVQUCTRP-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.47
Rot. Bonds4

About 2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide

2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide (PubChem CID 63192985) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide.

Molecular Properties

Compound Name2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide
PubChem CID63192985
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide
SMILESCC(N)(CCN1CCOc2ccccc2C1)C(N)=O
InChIInChI=1S/C14H21N3O2/c1-14(16,13(15)18)6-7-17-8-9-19-12-5-3-2-4-11(12)10-17/h2-5H,6-10,16H2,1H3,(H2,15,18)
InChIKeyQFTUMNBVQUCTRP-UHFFFAOYSA-N
XLogP0.47
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide?
The IUPAC name of 2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide (CID 63192985) is 2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide.
What is the SMILES notation for 2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide?
The canonical SMILES for 2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide is CC(N)(CCN1CCOc2ccccc2C1)C(N)=O.
What is the InChIKey of 2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide?
The InChIKey is QFTUMNBVQUCTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(16,13(15)18)6-7-17-8-9-19-12-5-3-2-4-11(12)10-17/h2-5H,6-10,16H2,1H3,(H2,15,18).
What are the key properties of 2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide?
2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide has a molecular weight of 263.34 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide is sourced from PubChem (CID 63192985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).