N-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide

C13H18N4O — CID 2930657

IUPACN-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide
SMILESCN1CCN(/C(N)=N/C(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N4O/c1-16-7-9-17(10-8-16)13(14)15-12(18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,18)
InChIKeyMHOMMUILWJPQIV-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.39
Rot. Bonds1

About N-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide

N-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide (PubChem CID 2930657) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide.

Molecular Properties

Compound NameN-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide
PubChem CID2930657
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide
SMILESCN1CCN(/C(N)=N/C(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N4O/c1-16-7-9-17(10-8-16)13(14)15-12(18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,18)
InChIKeyMHOMMUILWJPQIV-UHFFFAOYSA-N
XLogP0.39
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide?
The IUPAC name of N-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide (CID 2930657) is N-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide.
What is the SMILES notation for N-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide?
The canonical SMILES for N-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide is CN1CCN(/C(N)=N/C(=O)c2ccccc2)CC1.
What is the InChIKey of N-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide?
The InChIKey is MHOMMUILWJPQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-16-7-9-17(10-8-16)13(14)15-12(18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,18).
What are the key properties of N-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide?
N-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide has a molecular weight of 246.31 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(4-methylpiperazin-1-yl)methylidene]benzamide is sourced from PubChem (CID 2930657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).