2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride

C20H25ClN8O — CID 54601621

IUPAC2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride
SMILESC/N=C(\N)N/N=C(\C)c1ccc2oc3ccc(/C(C)=N/N/C(N)=N/C)cc3c2c1.Cl
InChIInChI=1S/C20H24N8O.ClH/c1-11(25-27-19(21)23-3)13-5-7-17-15(9-13)16-10-14(6-8-18(16)29-17)12(2)26-28-20(22)24-4;/h5-10H,1-4H3,(H3,21,23,27)(H3,22,24,28);1H/b25-11+,26-12+;
InChIKeyIAZNZJUNBYYLHV-UVIWNNOESA-N
MW428.93 g/mol
LogP2.52
Rot. Bonds4

About 2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride

2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride (PubChem CID 54601621) has the molecular formula C20H25ClN8O and a molecular weight of 428.93 g/mol. Its IUPAC name is 2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride
PubChem CID54601621
Molecular FormulaC20H25ClN8O
Molecular Weight428.93 g/mol
Exact Mass428.18
IUPAC Name2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride
SMILESC/N=C(\N)N/N=C(\C)c1ccc2oc3ccc(/C(C)=N/N/C(N)=N/C)cc3c2c1.Cl
InChIInChI=1S/C20H24N8O.ClH/c1-11(25-27-19(21)23-3)13-5-7-17-15(9-13)16-10-14(6-8-18(16)29-17)12(2)26-28-20(22)24-4;/h5-10H,1-4H3,(H3,21,23,27)(H3,22,24,28);1H/b25-11+,26-12+;
InChIKeyIAZNZJUNBYYLHV-UVIWNNOESA-N
XLogP2.52
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride (CID 54601621) is 2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride is C/N=C(\N)N/N=C(\C)c1ccc2oc3ccc(/C(C)=N/N/C(N)=N/C)cc3c2c1.Cl.
What is the InChIKey of 2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride?
The InChIKey is IAZNZJUNBYYLHV-UVIWNNOESA-N. The full InChI is InChI=1S/C20H24N8O.ClH/c1-11(25-27-19(21)23-3)13-5-7-17-15(9-13)16-10-14(6-8-18(16)29-17)12(2)26-28-20(22)24-4;/h5-10H,1-4H3,(H3,21,23,27)(H3,22,24,28);1H/b25-11+,26-12+;.
What are the key properties of 2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride?
2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride has a molecular weight of 428.93 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(E)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 54601621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).