2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine

C22H34N6 — CID 111492584

IUPAC2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\CC1CCCCC1)NC(C)c1ccccc1
InChIInChI=1S/C22H34N6/c1-3-21-27-25-17-28(21)15-14-23-22(24-16-19-10-6-4-7-11-19)26-18(2)20-12-8-5-9-13-20/h5,8-9,12-13,17-19H,3-4,6-7,10-11,14-16H2,1-2H3,(H2,23,24,26)
InChIKeyPKWBSYBWQHLSEN-UHFFFAOYSA-N
MW382.56 g/mol
LogP3.72
Rot. Bonds8

About 2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine

2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine (PubChem CID 111492584) has the molecular formula C22H34N6 and a molecular weight of 382.56 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
PubChem CID111492584
Molecular FormulaC22H34N6
Molecular Weight382.56 g/mol
Exact Mass382.28
IUPAC Name2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\CC1CCCCC1)NC(C)c1ccccc1
InChIInChI=1S/C22H34N6/c1-3-21-27-25-17-28(21)15-14-23-22(24-16-19-10-6-4-7-11-19)26-18(2)20-12-8-5-9-13-20/h5,8-9,12-13,17-19H,3-4,6-7,10-11,14-16H2,1-2H3,(H2,23,24,26)
InChIKeyPKWBSYBWQHLSEN-UHFFFAOYSA-N
XLogP3.72
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110020531
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111492574
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492378
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492377
1-[1-(2-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110020991
1-ethyl-2-[(4-ethylcyclohexyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699061
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methylcyclohexyl)methyl]guanidine
CID 111700513
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631
1-(2-cyclohexylethyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700326
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111516876

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine?
The IUPAC name of 2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine (CID 111492584) is 2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine?
The canonical SMILES for 2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine is CCc1nncn1CCN/C(=N\CC1CCCCC1)NC(C)c1ccccc1.
What is the InChIKey of 2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine?
The InChIKey is PKWBSYBWQHLSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6/c1-3-21-27-25-17-28(21)15-14-23-22(24-16-19-10-6-4-7-11-19)26-18(2)20-12-8-5-9-13-20/h5,8-9,12-13,17-19H,3-4,6-7,10-11,14-16H2,1-2H3,(H2,23,24,26).
What are the key properties of 2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine?
2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine has a molecular weight of 382.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 111492584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).