1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine

C22H26ClN5 — CID 139338314

IUPAC1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine
SMILESCc1cc(C2CCC(C(C)/N=C(\NC#N)Nc3ccc(Cl)cc3)CC2)ccn1
InChIInChI=1S/C22H26ClN5/c1-15-13-19(11-12-25-15)18-5-3-17(4-6-18)16(2)27-22(26-14-24)28-21-9-7-20(23)8-10-21/h7-13,16-18H,3-6H2,1-2H3,(H2,26,27,28)
InChIKeyNAOPMMIFSSIKBZ-UHFFFAOYSA-N
MW395.94 g/mol
LogP5.24
Rot. Bonds4

About 1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine

1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine (PubChem CID 139338314) has the molecular formula C22H26ClN5 and a molecular weight of 395.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine
PubChem CID139338314
Molecular FormulaC22H26ClN5
Molecular Weight395.94 g/mol
Exact Mass395.19
IUPAC Name1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine
SMILESCc1cc(C2CCC(C(C)/N=C(\NC#N)Nc3ccc(Cl)cc3)CC2)ccn1
InChIInChI=1S/C22H26ClN5/c1-15-13-19(11-12-25-15)18-5-3-17(4-6-18)16(2)27-22(26-14-24)28-21-9-7-20(23)8-10-21/h7-13,16-18H,3-6H2,1-2H3,(H2,26,27,28)
InChIKeyNAOPMMIFSSIKBZ-UHFFFAOYSA-N
XLogP5.24
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.94
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine?
The IUPAC name of 1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine (CID 139338314) is 1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine.
What is the SMILES notation for 1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine?
The canonical SMILES for 1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine is Cc1cc(C2CCC(C(C)/N=C(\NC#N)Nc3ccc(Cl)cc3)CC2)ccn1.
What is the InChIKey of 1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine?
The InChIKey is NAOPMMIFSSIKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5/c1-15-13-19(11-12-25-15)18-5-3-17(4-6-18)16(2)27-22(26-14-24)28-21-9-7-20(23)8-10-21/h7-13,16-18H,3-6H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine?
1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine has a molecular weight of 395.94 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-cyano-2-[1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]guanidine is sourced from PubChem (CID 139338314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).