N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

C20H26N6 — CID 3013120

IUPACN'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
SMILESC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/C)cc3)CC2)cc1
InChIInChI=1S/C20H26N6/c1-23-19(21)15-3-7-17(8-4-15)25-11-13-26(14-12-25)18-9-5-16(6-10-18)20(22)24-2/h3-10H,11-14H2,1-2H3,(H2,21,23)(H2,22,24)
InChIKeyOGRCWLUJCGXAOS-UHFFFAOYSA-N
MW350.47 g/mol
LogP1.68
Rot. Bonds4

About N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide (PubChem CID 3013120) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
PubChem CID3013120
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC NameN'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
SMILESC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/C)cc3)CC2)cc1
InChIInChI=1S/C20H26N6/c1-23-19(21)15-3-7-17(8-4-15)25-11-13-26(14-12-25)18-9-5-16(6-10-18)20(22)24-2/h3-10H,11-14H2,1-2H3,(H2,21,23)(H2,22,24)
InChIKeyOGRCWLUJCGXAOS-UHFFFAOYSA-N
XLogP1.68
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The IUPAC name of N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide (CID 3013120) is N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The canonical SMILES for N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide is C/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/C)cc3)CC2)cc1.
What is the InChIKey of N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The InChIKey is OGRCWLUJCGXAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6/c1-23-19(21)15-3-7-17(8-4-15)25-11-13-26(14-12-25)18-9-5-16(6-10-18)20(22)24-2/h3-10H,11-14H2,1-2H3,(H2,21,23)(H2,22,24).
What are the key properties of N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide has a molecular weight of 350.47 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 3013120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).