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

C15H21NO3 — CID 118758994

IUPAC2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
SMILESCCCCC1CN(CC(=O)O)Cc2ccccc2O1
InChIInChI=1S/C15H21NO3/c1-2-3-7-13-10-16(11-15(17)18)9-12-6-4-5-8-14(12)19-13/h4-6,8,13H,2-3,7,9-11H2,1H3,(H,17,18)
InChIKeyAFHKMANDEIWSIK-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.52
Rot. Bonds5

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

2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid (PubChem CID 118758994) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
PubChem CID118758994
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
SMILESCCCCC1CN(CC(=O)O)Cc2ccccc2O1
InChIInChI=1S/C15H21NO3/c1-2-3-7-13-10-16(11-15(17)18)9-12-6-4-5-8-14(12)19-13/h4-6,8,13H,2-3,7,9-11H2,1H3,(H,17,18)
InChIKeyAFHKMANDEIWSIK-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 45170550
2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 42405882
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone
CID 45175301
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 45204878
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide
CID 45180628
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]oxolane-3-carboxamide
CID 45184270
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide
CID 42439749
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide
CID 45187666
2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463826
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone
CID 45176515
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone
CID 45196239
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide
CID 45205053

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid?
The IUPAC name of 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid (CID 118758994) is 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid?
The canonical SMILES for 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid is CCCCC1CN(CC(=O)O)Cc2ccccc2O1.
What is the InChIKey of 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid?
The InChIKey is AFHKMANDEIWSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-3-7-13-10-16(11-15(17)18)9-12-6-4-5-8-14(12)19-13/h4-6,8,13H,2-3,7,9-11H2,1H3,(H,17,18).
What are the key properties of 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid?
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid has a molecular weight of 263.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid is sourced from PubChem (CID 118758994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).