2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine

C16H16N6O — CID 3010566

IUPAC2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(-c2cc3cc(N=C(N)N)ccc3o2)cc1
InChIInChI=1S/C16H16N6O/c17-15(18)21-11-3-1-9(2-4-11)14-8-10-7-12(22-16(19)20)5-6-13(10)23-14/h1-8H,(H4,17,18,21)(H4,19,20,22)
InChIKeyVAYJLYWRLAIDSC-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.91
Rot. Bonds3

About 2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine

2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine (PubChem CID 3010566) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine
PubChem CID3010566
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(-c2cc3cc(N=C(N)N)ccc3o2)cc1
InChIInChI=1S/C16H16N6O/c17-15(18)21-11-3-1-9(2-4-11)14-8-10-7-12(22-16(19)20)5-6-13(10)23-14/h1-8H,(H4,17,18,21)(H4,19,20,22)
InChIKeyVAYJLYWRLAIDSC-UHFFFAOYSA-N
XLogP1.91
TPSA141.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine?
The IUPAC name of 2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine (CID 3010566) is 2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine.
What is the SMILES notation for 2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine?
The canonical SMILES for 2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine is NC(N)=Nc1ccc(-c2cc3cc(N=C(N)N)ccc3o2)cc1.
What is the InChIKey of 2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine?
The InChIKey is VAYJLYWRLAIDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c17-15(18)21-11-3-1-9(2-4-11)14-8-10-7-12(22-16(19)20)5-6-13(10)23-14/h1-8H,(H4,17,18,21)(H4,19,20,22).
What are the key properties of 2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine?
2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine has a molecular weight of 308.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(diaminomethylideneamino)-1-benzofuran-2-yl]phenyl]guanidine is sourced from PubChem (CID 3010566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).