1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

C26H38N10O6 — CID 134155548

IUPAC1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESCOc1cc(/N=C(N)/N=C(\N)N2CCN(/C(N)=N/C(N)=N/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H38N10O6/c1-37-17-11-15(12-18(38-2)21(17)41-5)31-23(27)33-25(29)35-7-9-36(10-8-35)26(30)34-24(28)32-16-13-19(39-3)22(42-6)20(14-16)40-4/h11-14H,7-10H2,1-6H3,(H4,27,29,31,33)(H4,28,30,32,34)
InChIKeyHJXLFJWQLBRGLE-UHFFFAOYSA-N
MW586.65 g/mol
LogP0.58
Rot. Bonds8

About 1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (PubChem CID 134155548) has the molecular formula C26H38N10O6 and a molecular weight of 586.65 g/mol. Its IUPAC name is 1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.

Molecular Properties

Compound Name1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
PubChem CID134155548
Molecular FormulaC26H38N10O6
Molecular Weight586.65 g/mol
Exact Mass586.30
IUPAC Name1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESCOc1cc(/N=C(N)/N=C(\N)N2CCN(/C(N)=N/C(N)=N/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H38N10O6/c1-37-17-11-15(12-18(38-2)21(17)41-5)31-23(27)33-25(29)35-7-9-36(10-8-35)26(30)34-24(28)32-16-13-19(39-3)22(42-6)20(14-16)40-4/h11-14H,7-10H2,1-6H3,(H4,27,29,31,33)(H4,28,30,32,34)
InChIKeyHJXLFJWQLBRGLE-UHFFFAOYSA-N
XLogP0.58
TPSA215.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The IUPAC name of 1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (CID 134155548) is 1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.
What is the SMILES notation for 1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The canonical SMILES for 1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is COc1cc(/N=C(N)/N=C(\N)N2CCN(/C(N)=N/C(N)=N/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The InChIKey is HJXLFJWQLBRGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N10O6/c1-37-17-11-15(12-18(38-2)21(17)41-5)31-23(27)33-25(29)35-7-9-36(10-8-35)26(30)34-24(28)32-16-13-19(39-3)22(42-6)20(14-16)40-4/h11-14H,7-10H2,1-6H3,(H4,27,29,31,33)(H4,28,30,32,34).
What are the key properties of 1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide has a molecular weight of 586.65 g/mol, XLogP of 0.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',4-N'-bis[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is sourced from PubChem (CID 134155548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).