1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine

C17H22N6O3 — CID 11681960

IUPAC1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESCOc1cc(N/C(=N/CCCn2ccnc2)NC#N)cc(OC)c1OC
InChIInChI=1S/C17H22N6O3/c1-24-14-9-13(10-15(25-2)16(14)26-3)22-17(21-11-18)20-5-4-7-23-8-6-19-12-23/h6,8-10,12H,4-5,7H2,1-3H3,(H2,20,21,22)
InChIKeyOQPOJQBBIKDDRZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.84
Rot. Bonds8

About 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine

1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 11681960) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID11681960
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESCOc1cc(N/C(=N/CCCn2ccnc2)NC#N)cc(OC)c1OC
InChIInChI=1S/C17H22N6O3/c1-24-14-9-13(10-15(25-2)16(14)26-3)22-17(21-11-18)20-5-4-7-23-8-6-19-12-23/h6,8-10,12H,4-5,7H2,1-3H3,(H2,20,21,22)
InChIKeyOQPOJQBBIKDDRZ-UHFFFAOYSA-N
XLogP1.84
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine (CID 11681960) is 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine is COc1cc(N/C(=N/CCCn2ccnc2)NC#N)cc(OC)c1OC.
What is the InChIKey of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is OQPOJQBBIKDDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-24-14-9-13(10-15(25-2)16(14)26-3)22-17(21-11-18)20-5-4-7-23-8-6-19-12-23/h6,8-10,12H,4-5,7H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine?
1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 358.40 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 11681960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).