10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine

C21H31N3O — CID 91552826

IUPAC10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine
SMILESCN1CCN(CCCCN2C3=CCCC=C3OC3=CCCC=C32)CC1
InChIInChI=1S/C21H31N3O/c1-22-14-16-23(17-15-22)12-6-7-13-24-18-8-2-4-10-20(18)25-21-11-5-3-9-19(21)24/h8-11H,2-7,12-17H2,1H3
InChIKeyGBTUZZWSEWTAIP-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.47
Rot. Bonds5

About 10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine

10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine (PubChem CID 91552826) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine.

Molecular Properties

Compound Name10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine
PubChem CID91552826
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine
SMILESCN1CCN(CCCCN2C3=CCCC=C3OC3=CCCC=C32)CC1
InChIInChI=1S/C21H31N3O/c1-22-14-16-23(17-15-22)12-6-7-13-24-18-8-2-4-10-20(18)25-21-11-5-3-9-19(21)24/h8-11H,2-7,12-17H2,1H3
InChIKeyGBTUZZWSEWTAIP-UHFFFAOYSA-N
XLogP3.47
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine?
The IUPAC name of 10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine (CID 91552826) is 10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine.
What is the SMILES notation for 10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine?
The canonical SMILES for 10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine is CN1CCN(CCCCN2C3=CCCC=C3OC3=CCCC=C32)CC1.
What is the InChIKey of 10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine?
The InChIKey is GBTUZZWSEWTAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-22-14-16-23(17-15-22)12-6-7-13-24-18-8-2-4-10-20(18)25-21-11-5-3-9-19(21)24/h8-11H,2-7,12-17H2,1H3.
What are the key properties of 10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine?
10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine has a molecular weight of 341.50 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(4-methylpiperazin-1-yl)butyl]-2,3,7,8-tetrahydrophenoxazine is sourced from PubChem (CID 91552826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).