3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine

C17H25N3O — CID 67850920

IUPAC3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine
SMILESCCCCCC1=C(N2CCNCC2)c2ccccc2ON1
InChIInChI=1S/C17H25N3O/c1-2-3-4-8-15-17(20-12-10-18-11-13-20)14-7-5-6-9-16(14)21-19-15/h5-7,9,18-19H,2-4,8,10-13H2,1H3
InChIKeyXWZDSBWNGMOLRZ-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.74
Rot. Bonds5

About 3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine

3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine (PubChem CID 67850920) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine.

Molecular Properties

Compound Name3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine
PubChem CID67850920
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine
SMILESCCCCCC1=C(N2CCNCC2)c2ccccc2ON1
InChIInChI=1S/C17H25N3O/c1-2-3-4-8-15-17(20-12-10-18-11-13-20)14-7-5-6-9-16(14)21-19-15/h5-7,9,18-19H,2-4,8,10-13H2,1H3
InChIKeyXWZDSBWNGMOLRZ-UHFFFAOYSA-N
XLogP2.74
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-((2-Methoxyphenyl)methyl)piperazine
CID 578192
2-(((1-Benzylpiperidin-4-yl)amino)methyl)phenol
CID 4792504
2-(Piperazin-1-ylmethyl)phenol
CID 14747410
2-[(Piperazin-1-yl)methyl]phenol dihydrochloride
CID 45782706
Stk128930
CID 3974624
2-[[2-(Diethylamino)ethylamino]methyl]phenol
CID 28454801
N-[[2-(difluoroamino)oxyphenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 142906948
1-[1-(5-Fluoro-2-phenylperoxyphenyl)ethyl]-2-methylpiperazine
CID 155756307
2-(1-((2-(Dimethylamino)ethyl)amino)ethyl)phenol
CID 16773168
Amino-methylbenzoxazine
CID 129782010
[1,4-Bis(2-hydroxybenzyl)piperazine-1,4-diium chloride]
CID 129849496
2-[[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]phenol
CID 28097312

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine?
The IUPAC name of 3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine (CID 67850920) is 3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine.
What is the SMILES notation for 3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine?
The canonical SMILES for 3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine is CCCCCC1=C(N2CCNCC2)c2ccccc2ON1.
What is the InChIKey of 3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine?
The InChIKey is XWZDSBWNGMOLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-2-3-4-8-15-17(20-12-10-18-11-13-20)14-7-5-6-9-16(14)21-19-15/h5-7,9,18-19H,2-4,8,10-13H2,1H3.
What are the key properties of 3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine?
3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine has a molecular weight of 287.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-4-piperazin-1-yl-2H-1,2-benzoxazine is sourced from PubChem (CID 67850920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).