N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

C22H30N6 — CID 3013118

IUPACN'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
SMILESCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CC)cc3)CC2)cc1
InChIInChI=1S/C22H30N6/c1-3-25-21(23)17-5-9-19(10-6-17)27-13-15-28(16-14-27)20-11-7-18(8-12-20)22(24)26-4-2/h5-12H,3-4,13-16H2,1-2H3,(H2,23,25)(H2,24,26)
InChIKeyPSTGSVURELLRSO-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.46
Rot. Bonds6

About N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide (PubChem CID 3013118) has the molecular formula C22H30N6 and a molecular weight of 378.52 g/mol. Its IUPAC name is N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
PubChem CID3013118
Molecular FormulaC22H30N6
Molecular Weight378.52 g/mol
Exact Mass378.25
IUPAC NameN'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
SMILESCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CC)cc3)CC2)cc1
InChIInChI=1S/C22H30N6/c1-3-25-21(23)17-5-9-19(10-6-17)27-13-15-28(16-14-27)20-11-7-18(8-12-20)22(24)26-4-2/h5-12H,3-4,13-16H2,1-2H3,(H2,23,25)(H2,24,26)
InChIKeyPSTGSVURELLRSO-UHFFFAOYSA-N
XLogP2.46
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.46
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'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The IUPAC name of N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide (CID 3013118) is N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The canonical SMILES for N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide is CC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CC)cc3)CC2)cc1.
What is the InChIKey of N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The InChIKey is PSTGSVURELLRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6/c1-3-25-21(23)17-5-9-19(10-6-17)27-13-15-28(16-14-27)20-11-7-18(8-12-20)22(24)26-4-2/h5-12H,3-4,13-16H2,1-2H3,(H2,23,25)(H2,24,26).
What are the key properties of N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide has a molecular weight of 378.52 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 3013118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).