N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide

C9H13N5O — CID 20505235

IUPACN'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide
SMILESCc1[nH]cnc1COCC/C(N)=N/C#N
InChIInChI=1S/C9H13N5O/c1-7-8(14-6-13-7)4-15-3-2-9(11)12-5-10/h6H,2-4H2,1H3,(H2,11,12)(H,13,14)
InChIKeyHASGEJWSXGPACG-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.46
Rot. Bonds5

About N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide

N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide (PubChem CID 20505235) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide.

Molecular Properties

Compound NameN'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide
PubChem CID20505235
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC NameN'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide
SMILESCc1[nH]cnc1COCC/C(N)=N/C#N
InChIInChI=1S/C9H13N5O/c1-7-8(14-6-13-7)4-15-3-2-9(11)12-5-10/h6H,2-4H2,1H3,(H2,11,12)(H,13,14)
InChIKeyHASGEJWSXGPACG-UHFFFAOYSA-N
XLogP0.46
TPSA100.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide?
The IUPAC name of N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide (CID 20505235) is N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide.
What is the SMILES notation for N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide?
The canonical SMILES for N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide is Cc1[nH]cnc1COCC/C(N)=N/C#N.
What is the InChIKey of N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide?
The InChIKey is HASGEJWSXGPACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-7-8(14-6-13-7)4-15-3-2-9(11)12-5-10/h6H,2-4H2,1H3,(H2,11,12)(H,13,14).
What are the key properties of N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide?
N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide has a molecular weight of 207.24 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidamide is sourced from PubChem (CID 20505235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).