1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine

C10H16N6O — CID 54031284

IUPAC1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCOCc1cnc[nH]1
InChIInChI=1S/C10H16N6O/c1-12-10(15-7-11)14-3-2-4-17-6-9-5-13-8-16-9/h5,8H,2-4,6H2,1H3,(H,13,16)(H2,12,14,15)
InChIKeyLFTWCQLMXIBSIH-UHFFFAOYSA-N
MW236.28 g/mol
LogP-0.04
Rot. Bonds6

About 1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine

1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 54031284) has the molecular formula C10H16N6O and a molecular weight of 236.28 g/mol. Its IUPAC name is 1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine
PubChem CID54031284
Molecular FormulaC10H16N6O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCOCc1cnc[nH]1
InChIInChI=1S/C10H16N6O/c1-12-10(15-7-11)14-3-2-4-17-6-9-5-13-8-16-9/h5,8H,2-4,6H2,1H3,(H,13,16)(H2,12,14,15)
InChIKeyLFTWCQLMXIBSIH-UHFFFAOYSA-N
XLogP-0.04
TPSA98.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
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': 'enamine', '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 1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine (CID 54031284) is 1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine is C/N=C(\NC#N)NCCCOCc1cnc[nH]1.
What is the InChIKey of 1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is LFTWCQLMXIBSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O/c1-12-10(15-7-11)14-3-2-4-17-6-9-5-13-8-16-9/h5,8H,2-4,6H2,1H3,(H,13,16)(H2,12,14,15).
What are the key properties of 1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine?
1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 236.28 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[3-(1H-imidazol-5-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 54031284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).