1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine

C27H26N6 — CID 24994827

IUPAC1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine
SMILESN#CN/C(=N\CCCn1ccnc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N6/c28-21-31-26(30-17-10-19-33-20-18-29-22-33)32-27(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,18,20,22H,10,17,19H2,(H2,30,31,32)
InChIKeyRAEIPCIICXUTGH-UHFFFAOYSA-N
MW434.55 g/mol
LogP4.28
Rot. Bonds8

About 1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine

1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine (PubChem CID 24994827) has the molecular formula C27H26N6 and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine.

Molecular Properties

Compound Name1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine
PubChem CID24994827
Molecular FormulaC27H26N6
Molecular Weight434.55 g/mol
Exact Mass434.22
IUPAC Name1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine
SMILESN#CN/C(=N\CCCn1ccnc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N6/c28-21-31-26(30-17-10-19-33-20-18-29-22-33)32-27(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,18,20,22H,10,17,19H2,(H2,30,31,32)
InChIKeyRAEIPCIICXUTGH-UHFFFAOYSA-N
XLogP4.28
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.28
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'}

Analyze 1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine
CID 24858983
1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 24858984
1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine
CID 11587933
1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine
CID 11681960
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(3-imidazol-1-ylpropyl)guanidine
CID 109417756
2-[C-(2-hydroxyphenyl)-N-(3-imidazol-1-ylpropyl)carbonimidoyl]phenol
CID 136636012
1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine
CID 44549360
1-ethyl-2-(3-imidazol-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194497
N-(3-imidazol-1-ylpropyl)-2,2-diphenylpropanamide
CID 2947951
N-(3-imidazol-1-ylpropyl)-2-methyl-2-phenylpropanamide
CID 110463413
1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711634
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine
CID 111233809

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine?
The IUPAC name of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine (CID 24994827) is 1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine.
What is the SMILES notation for 1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine?
The canonical SMILES for 1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine is N#CN/C(=N\CCCn1ccnc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine?
The InChIKey is RAEIPCIICXUTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6/c28-21-31-26(30-17-10-19-33-20-18-29-22-33)32-27(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,18,20,22H,10,17,19H2,(H2,30,31,32).
What are the key properties of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine?
1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine has a molecular weight of 434.55 g/mol, XLogP of 4.28, 8 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-tritylguanidine is sourced from PubChem (CID 24994827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).