1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine

C23H33N7 — CID 111342123

IUPAC1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine
SMILESCc1nnc(C/N=C(\NCCCn2ccc3ccccc32)NC2CCCCC2)n1C
InChIInChI=1S/C23H33N7/c1-18-27-28-22(29(18)2)17-25-23(26-20-10-4-3-5-11-20)24-14-8-15-30-16-13-19-9-6-7-12-21(19)30/h6-7,9,12-13,16,20H,3-5,8,10-11,14-15,17H2,1-2H3,(H2,24,25,26)
InChIKeyVIEUEBHCYGVSCZ-UHFFFAOYSA-N
MW407.57 g/mol
LogP3.54
Rot. Bonds7

About 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine (PubChem CID 111342123) has the molecular formula C23H33N7 and a molecular weight of 407.57 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine
PubChem CID111342123
Molecular FormulaC23H33N7
Molecular Weight407.57 g/mol
Exact Mass407.28
IUPAC Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine
SMILESCc1nnc(C/N=C(\NCCCn2ccc3ccccc32)NC2CCCCC2)n1C
InChIInChI=1S/C23H33N7/c1-18-27-28-22(29(18)2)17-25-23(26-20-10-4-3-5-11-20)24-14-8-15-30-16-13-19-9-6-7-12-21(19)30/h6-7,9,12-13,16,20H,3-5,8,10-11,14-15,17H2,1-2H3,(H2,24,25,26)
InChIKeyVIEUEBHCYGVSCZ-UHFFFAOYSA-N
XLogP3.54
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199915
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111841410
1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111608848
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2-diphenylethyl)guanidine
CID 111357370
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110990910
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 111491774
1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111214927
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethoxyethyl)guanidine
CID 111885205
1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111341325
1-cyclopentyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111841472
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111495548

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine?
The IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine (CID 111342123) is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine?
The canonical SMILES for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine is Cc1nnc(C/N=C(\NCCCn2ccc3ccccc32)NC2CCCCC2)n1C.
What is the InChIKey of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine?
The InChIKey is VIEUEBHCYGVSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7/c1-18-27-28-22(29(18)2)17-25-23(26-20-10-4-3-5-11-20)24-14-8-15-30-16-13-19-9-6-7-12-21(19)30/h6-7,9,12-13,16,20H,3-5,8,10-11,14-15,17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine?
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine has a molecular weight of 407.57 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine is sourced from PubChem (CID 111342123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).