3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine

C13H18N4O — CID 12793554

IUPAC3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine
SMILESCN1CCN(C2=Nc3ccc(N)cc3OC2)CC1
InChIInChI=1S/C13H18N4O/c1-16-4-6-17(7-5-16)13-9-18-12-8-10(14)2-3-11(12)15-13/h2-3,8H,4-7,9,14H2,1H3
InChIKeyKEWNMWNOPANHHC-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.94
Rot. Bonds

About 3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine

3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine (PubChem CID 12793554) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine
PubChem CID12793554
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine
SMILESCN1CCN(C2=Nc3ccc(N)cc3OC2)CC1
InChIInChI=1S/C13H18N4O/c1-16-4-6-17(7-5-16)13-9-18-12-8-10(14)2-3-11(12)15-13/h2-3,8H,4-7,9,14H2,1H3
InChIKeyKEWNMWNOPANHHC-UHFFFAOYSA-N
XLogP0.94
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine (CID 12793554) is 3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine is CN1CCN(C2=Nc3ccc(N)cc3OC2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine?
The InChIKey is KEWNMWNOPANHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-16-4-6-17(7-5-16)13-9-18-12-8-10(14)2-3-11(12)15-13/h2-3,8H,4-7,9,14H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine?
3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine has a molecular weight of 246.31 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-amine is sourced from PubChem (CID 12793554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).