1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

C22H30N10 — CID 6338183

IUPAC1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESCc1ccc(/N=C(N)/N=C(\N)N2CCN(/C(N)=N/C(N)=N/c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H30N10/c1-15-3-7-17(8-4-15)27-19(23)29-21(25)31-11-13-32(14-12-31)22(26)30-20(24)28-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3,(H4,23,25,27,29)(H4,24,26,28,30)
InChIKeyXOVYMAOCHFJDIB-UHFFFAOYSA-N
MW434.55 g/mol
LogP1.14
Rot. Bonds2

About 1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (PubChem CID 6338183) has the molecular formula C22H30N10 and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.

Molecular Properties

Compound Name1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
PubChem CID6338183
Molecular FormulaC22H30N10
Molecular Weight434.55 g/mol
Exact Mass434.27
IUPAC Name1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESCc1ccc(/N=C(N)/N=C(\N)N2CCN(/C(N)=N/C(N)=N/c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H30N10/c1-15-3-7-17(8-4-15)27-19(23)29-21(25)31-11-13-32(14-12-31)22(26)30-20(24)28-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3,(H4,23,25,27,29)(H4,24,26,28,30)
InChIKeyXOVYMAOCHFJDIB-UHFFFAOYSA-N
XLogP1.14
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 51.14
H-Bond Donors ≤ 54
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 1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The IUPAC name of 1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (CID 6338183) is 1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.
What is the SMILES notation for 1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The canonical SMILES for 1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is Cc1ccc(/N=C(N)/N=C(\N)N2CCN(/C(N)=N/C(N)=N/c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The InChIKey is XOVYMAOCHFJDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N10/c1-15-3-7-17(8-4-15)27-19(23)29-21(25)31-11-13-32(14-12-31)22(26)30-20(24)28-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3,(H4,23,25,27,29)(H4,24,26,28,30).
What are the key properties of 1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide has a molecular weight of 434.55 g/mol, XLogP of 1.14, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is sourced from PubChem (CID 6338183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).