1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine

C12H18N6 — CID 44549360

IUPAC1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine
SMILESN#CN/C(=N\CC1CC1)NCCCn1ccnc1
InChIInChI=1S/C12H18N6/c13-9-17-12(16-8-11-2-3-11)15-4-1-6-18-7-5-14-10-18/h5,7,10-11H,1-4,6,8H2,(H2,15,16,17)
InChIKeyVERXANXYSKNMDQ-UHFFFAOYSA-N
MW246.32 g/mol
LogP0.70
Rot. Bonds6

About 1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine

1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine (PubChem CID 44549360) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine
PubChem CID44549360
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine
SMILESN#CN/C(=N\CC1CC1)NCCCn1ccnc1
InChIInChI=1S/C12H18N6/c13-9-17-12(16-8-11-2-3-11)15-4-1-6-18-7-5-14-10-18/h5,7,10-11H,1-4,6,8H2,(H2,15,16,17)
InChIKeyVERXANXYSKNMDQ-UHFFFAOYSA-N
XLogP0.70
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 50.70
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-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine 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-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 24858984
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 111393055
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-propylguanidine
CID 111228481
2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530900
1-cyclohexyl-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110958079
1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine
CID 24858983
1-(3-cyclopentylpropyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111946359
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644848
1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110913905
1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine
CID 24994827
1-(3-imidazol-1-ylpropyl)-2-methyl-3-nonylguanidine
CID 111386093
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644847

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine?
The IUPAC name of 1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine (CID 44549360) is 1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine is N#CN/C(=N\CC1CC1)NCCCn1ccnc1.
What is the InChIKey of 1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine?
The InChIKey is VERXANXYSKNMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c13-9-17-12(16-8-11-2-3-11)15-4-1-6-18-7-5-14-10-18/h5,7,10-11H,1-4,6,8H2,(H2,15,16,17).
What are the key properties of 1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine?
1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine has a molecular weight of 246.32 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine is sourced from PubChem (CID 44549360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).