1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine

C17H22N6 — CID 44549362

IUPAC1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine
SMILESCC(C)c1ccc(N/C(=N/CCCn2ccnc2)NC#N)cc1
InChIInChI=1S/C17H22N6/c1-14(2)15-4-6-16(7-5-15)22-17(21-12-18)20-8-3-10-23-11-9-19-13-23/h4-7,9,11,13-14H,3,8,10H2,1-2H3,(H2,20,21,22)
InChIKeyDVRZIQAIMUYGGX-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.94
Rot. Bonds6

About 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine

1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine (PubChem CID 44549362) has the molecular formula C17H22N6 and a molecular weight of 310.41 g/mol. Its IUPAC name is 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine
PubChem CID44549362
Molecular FormulaC17H22N6
Molecular Weight310.41 g/mol
Exact Mass310.19
IUPAC Name1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine
SMILESCC(C)c1ccc(N/C(=N/CCCn2ccnc2)NC#N)cc1
InChIInChI=1S/C17H22N6/c1-14(2)15-4-6-16(7-5-15)22-17(21-12-18)20-8-3-10-23-11-9-19-13-23/h4-7,9,11,13-14H,3,8,10H2,1-2H3,(H2,20,21,22)
InChIKeyDVRZIQAIMUYGGX-UHFFFAOYSA-N
XLogP2.94
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.94
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': '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-(4-propan-2-ylphenyl)guanidine?
The IUPAC name of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine (CID 44549362) is 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine?
The canonical SMILES for 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine is CC(C)c1ccc(N/C(=N/CCCn2ccnc2)NC#N)cc1.
What is the InChIKey of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine?
The InChIKey is DVRZIQAIMUYGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6/c1-14(2)15-4-6-16(7-5-15)22-17(21-12-18)20-8-3-10-23-11-9-19-13-23/h4-7,9,11,13-14H,3,8,10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine?
1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine has a molecular weight of 310.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 44549362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).