N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide

C16H23N5O — CID 12793565

IUPACN,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide
SMILESCN(C)/C=N/c1ccc2c(c1)OCC(N1CCN(C)CC1)=N2
InChIInChI=1S/C16H23N5O/c1-19(2)12-17-13-4-5-14-15(10-13)22-11-16(18-14)21-8-6-20(3)7-9-21/h4-5,10,12H,6-9,11H2,1-3H3/b17-12+
InChIKeyXHUTYIXUKRALRM-SFQUDFHCSA-N
MW301.39 g/mol
LogP1.58
Rot. Bonds2

About N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide

N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide (PubChem CID 12793565) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide
PubChem CID12793565
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC NameN,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide
SMILESCN(C)/C=N/c1ccc2c(c1)OCC(N1CCN(C)CC1)=N2
InChIInChI=1S/C16H23N5O/c1-19(2)12-17-13-4-5-14-15(10-13)22-11-16(18-14)21-8-6-20(3)7-9-21/h4-5,10,12H,6-9,11H2,1-3H3/b17-12+
InChIKeyXHUTYIXUKRALRM-SFQUDFHCSA-N
XLogP1.58
TPSA43.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide (CID 12793565) is N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide is CN(C)/C=N/c1ccc2c(c1)OCC(N1CCN(C)CC1)=N2.
What is the InChIKey of N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide?
The InChIKey is XHUTYIXUKRALRM-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H23N5O/c1-19(2)12-17-13-4-5-14-15(10-13)22-11-16(18-14)21-8-6-20(3)7-9-21/h4-5,10,12H,6-9,11H2,1-3H3/b17-12+.
What are the key properties of N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide?
N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide has a molecular weight of 301.39 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[3-(4-methylpiperazin-1-yl)-2H-1,4-benzoxazin-7-yl]methanimidamide is sourced from PubChem (CID 12793565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).