2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride

C25H28Cl2N6O2 — CID 162644276

IUPAC2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride
SMILESCl.Cl.N/C(=N\Cc1ccco1)Nc1ccc(Cc2ccc(N/C(N)=N/Cc3ccco3)cc2)cc1
InChIInChI=1S/C25H26N6O2.2ClH/c26-24(28-16-22-3-1-13-32-22)30-20-9-5-18(6-10-20)15-19-7-11-21(12-8-19)31-25(27)29-17-23-4-2-14-33-23;;/h1-14H,15-17H2,(H3,26,28,30)(H3,27,29,31);2*1H
InChIKeyDVFABJKFAXYAJC-UHFFFAOYSA-N
MW515.45 g/mol
LogP5.16
Rot. Bonds8

About 2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride

2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride (PubChem CID 162644276) has the molecular formula C25H28Cl2N6O2 and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride
PubChem CID162644276
Molecular FormulaC25H28Cl2N6O2
Molecular Weight515.45 g/mol
Exact Mass514.17
IUPAC Name2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride
SMILESCl.Cl.N/C(=N\Cc1ccco1)Nc1ccc(Cc2ccc(N/C(N)=N/Cc3ccco3)cc2)cc1
InChIInChI=1S/C25H26N6O2.2ClH/c26-24(28-16-22-3-1-13-32-22)30-20-9-5-18(6-10-20)15-19-7-11-21(12-8-19)31-25(27)29-17-23-4-2-14-33-23;;/h1-14H,15-17H2,(H3,26,28,30)(H3,27,29,31);2*1H
InChIKeyDVFABJKFAXYAJC-UHFFFAOYSA-N
XLogP5.16
TPSA127.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 55.16
H-Bond Donors ≤ 54
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 2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride?
The IUPAC name of 2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride (CID 162644276) is 2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride?
The canonical SMILES for 2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride is Cl.Cl.N/C(=N\Cc1ccco1)Nc1ccc(Cc2ccc(N/C(N)=N/Cc3ccco3)cc2)cc1.
What is the InChIKey of 2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride?
The InChIKey is DVFABJKFAXYAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2.2ClH/c26-24(28-16-22-3-1-13-32-22)30-20-9-5-18(6-10-20)15-19-7-11-21(12-8-19)31-25(27)29-17-23-4-2-14-33-23;;/h1-14H,15-17H2,(H3,26,28,30)(H3,27,29,31);2*1H.
What are the key properties of 2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride?
2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride has a molecular weight of 515.45 g/mol, XLogP of 5.16, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-1-[4-[[4-[[N'-(furan-2-ylmethyl)carbamimidoyl]amino]phenyl]methyl]phenyl]guanidine;dihydrochloride is sourced from PubChem (CID 162644276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).