2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine

C13H17N5O — CID 135824517

IUPAC2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine
SMILESCc1cc(/C=N/N=C(N)N)c(C)n1Cc1ccco1
InChIInChI=1S/C13H17N5O/c1-9-6-11(7-16-17-13(14)15)10(2)18(9)8-12-4-3-5-19-12/h3-7H,8H2,1-2H3,(H4,14,15,17)/b16-7+
InChIKeyGEYDRHORINRTOD-FRKPEAEDSA-N
MW259.31 g/mol
LogP1.35
Rot. Bonds4

About 2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine

2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine (PubChem CID 135824517) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine
PubChem CID135824517
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine
SMILESCc1cc(/C=N/N=C(N)N)c(C)n1Cc1ccco1
InChIInChI=1S/C13H17N5O/c1-9-6-11(7-16-17-13(14)15)10(2)18(9)8-12-4-3-5-19-12/h3-7H,8H2,1-2H3,(H4,14,15,17)/b16-7+
InChIKeyGEYDRHORINRTOD-FRKPEAEDSA-N
XLogP1.35
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine (CID 135824517) is 2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine is Cc1cc(/C=N/N=C(N)N)c(C)n1Cc1ccco1.
What is the InChIKey of 2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine?
The InChIKey is GEYDRHORINRTOD-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-6-11(7-16-17-13(14)15)10(2)18(9)8-12-4-3-5-19-12/h3-7H,8H2,1-2H3,(H4,14,15,17)/b16-7+.
What are the key properties of 2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine?
2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine has a molecular weight of 259.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine is sourced from PubChem (CID 135824517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).