butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate

C15H21NO3 — CID 60968558

IUPACbutyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate
SMILESCCCCOC(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C15H21NO3/c1-2-3-9-19-15(17)12-16-8-10-18-14-7-5-4-6-13(14)11-16/h4-7H,2-3,8-12H2,1H3
InChIKeyWKGCPRXXALUJNL-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.22
Rot. Bonds5

About butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate

butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate (PubChem CID 60968558) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate
PubChem CID60968558
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namebutyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate
SMILESCCCCOC(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C15H21NO3/c1-2-3-9-19-15(17)12-16-8-10-18-14-7-5-4-6-13(14)11-16/h4-7H,2-3,8-12H2,1H3
InChIKeyWKGCPRXXALUJNL-UHFFFAOYSA-N
XLogP2.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
CID 104525118
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine
CID 103070559
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 60972282
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide
CID 63193142
(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine
CID 112736679
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide
CID 63585572
butyl 2-(3-phenylpyrrolidin-1-yl)acetate
CID 51128738
2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide
CID 63192985
1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one
CID 101051038

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate?
The IUPAC name of butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate (CID 60968558) is butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate.
What is the SMILES notation for butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate?
The canonical SMILES for butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate is CCCCOC(=O)CN1CCOc2ccccc2C1.
What is the InChIKey of butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate?
The InChIKey is WKGCPRXXALUJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-3-9-19-15(17)12-16-8-10-18-14-7-5-4-6-13(14)11-16/h4-7H,2-3,8-12H2,1H3.
What are the key properties of butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate?
butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate has a molecular weight of 263.34 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate is sourced from PubChem (CID 60968558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).