2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine

C17H25N3O — CID 67850910

IUPAC2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine
SMILESCCCCC(N1CCNCC1)N1C=Cc2ccccc2O1
InChIInChI=1S/C17H25N3O/c1-2-3-8-17(19-13-10-18-11-14-19)20-12-9-15-6-4-5-7-16(15)21-20/h4-7,9,12,17-18H,2-3,8,10-11,13-14H2,1H3
InChIKeyMWBMHCJIFDVDAD-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.69
Rot. Bonds5

About 2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine

2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine (PubChem CID 67850910) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine.

Molecular Properties

Compound Name2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine
PubChem CID67850910
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine
SMILESCCCCC(N1CCNCC1)N1C=Cc2ccccc2O1
InChIInChI=1S/C17H25N3O/c1-2-3-8-17(19-13-10-18-11-14-19)20-12-9-15-6-4-5-7-16(15)21-20/h4-7,9,12,17-18H,2-3,8,10-11,13-14H2,1H3
InChIKeyMWBMHCJIFDVDAD-UHFFFAOYSA-N
XLogP2.69
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine?
The IUPAC name of 2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine (CID 67850910) is 2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine.
What is the SMILES notation for 2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine?
The canonical SMILES for 2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine is CCCCC(N1CCNCC1)N1C=Cc2ccccc2O1.
What is the InChIKey of 2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine?
The InChIKey is MWBMHCJIFDVDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-2-3-8-17(19-13-10-18-11-14-19)20-12-9-15-6-4-5-7-16(15)21-20/h4-7,9,12,17-18H,2-3,8,10-11,13-14H2,1H3.
What are the key properties of 2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine?
2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine has a molecular weight of 287.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-piperazin-1-ylpentyl)-1,2-benzoxazine is sourced from PubChem (CID 67850910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).