4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C14H20N2O2 — CID 104525289

IUPAC4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCC(CN1CCOc2ccccc2C1=O)NC
InChIInChI=1S/C14H20N2O2/c1-3-11(15-2)10-16-8-9-18-13-7-5-4-6-12(13)14(16)17/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyDLAHFUBDMFXKFR-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.52
Rot. Bonds4

About 4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 104525289) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID104525289
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCC(CN1CCOc2ccccc2C1=O)NC
InChIInChI=1S/C14H20N2O2/c1-3-11(15-2)10-16-8-9-18-13-7-5-4-6-12(13)14(16)17/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyDLAHFUBDMFXKFR-UHFFFAOYSA-N
XLogP1.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526946
4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525253
4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526948
2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile
CID 104525972
2-[2-(methylamino)butyl]isoindole-1,3-dione
CID 55135572
4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526932
4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526844
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
CID 104525118
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525182
4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422903
4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526112

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 104525289) is 4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CCC(CN1CCOc2ccccc2C1=O)NC.
What is the InChIKey of 4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is DLAHFUBDMFXKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-11(15-2)10-16-8-9-18-13-7-5-4-6-12(13)14(16)17/h4-7,11,15H,3,8-10H2,1-2H3.
What are the key properties of 4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 248.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).