7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one

C21H33N3O2 — CID 67900328

IUPAC7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one
SMILESCCCCCN1CCN(CCCCc2ccc3c(c2)ONC(=O)C3)CC1
InChIInChI=1S/C21H33N3O2/c1-2-3-5-10-23-12-14-24(15-13-23)11-6-4-7-18-8-9-19-17-21(25)22-26-20(19)16-18/h8-9,16H,2-7,10-15,17H2,1H3,(H,22,25)
InChIKeyXPTVKGMYCIEDPT-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.78
Rot. Bonds9

About 7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one

7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one (PubChem CID 67900328) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one
PubChem CID67900328
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one
SMILESCCCCCN1CCN(CCCCc2ccc3c(c2)ONC(=O)C3)CC1
InChIInChI=1S/C21H33N3O2/c1-2-3-5-10-23-12-14-24(15-13-23)11-6-4-7-18-8-9-19-17-21(25)22-26-20(19)16-18/h8-9,16H,2-7,10-15,17H2,1H3,(H,22,25)
InChIKeyXPTVKGMYCIEDPT-UHFFFAOYSA-N
XLogP2.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one?
The IUPAC name of 7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one (CID 67900328) is 7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one.
What is the SMILES notation for 7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one?
The canonical SMILES for 7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one is CCCCCN1CCN(CCCCc2ccc3c(c2)ONC(=O)C3)CC1.
What is the InChIKey of 7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one?
The InChIKey is XPTVKGMYCIEDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-2-3-5-10-23-12-14-24(15-13-23)11-6-4-7-18-8-9-19-17-21(25)22-26-20(19)16-18/h8-9,16H,2-7,10-15,17H2,1H3,(H,22,25).
What are the key properties of 7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one?
7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one has a molecular weight of 359.51 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one is sourced from PubChem (CID 67900328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).