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

C21H32N6O3 — CID 111146188

IUPAC1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESCOc1cc(N/C(=N/Cc2nnc(C)n2C)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H32N6O3/c1-14-25-26-19(27(14)2)13-22-21(23-15-9-7-6-8-10-15)24-16-11-17(28-3)20(30-5)18(12-16)29-4/h11-12,15H,6-10,13H2,1-5H3,(H2,22,23,24)
InChIKeyGKNYNCHTSTVPFC-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.04
Rot. Bonds7

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

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 111146188) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID111146188
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESCOc1cc(N/C(=N/Cc2nnc(C)n2C)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H32N6O3/c1-14-25-26-19(27(14)2)13-22-21(23-15-9-7-6-8-10-15)24-16-11-17(28-3)20(30-5)18(12-16)29-4/h11-12,15H,6-10,13H2,1-5H3,(H2,22,23,24)
InChIKeyGKNYNCHTSTVPFC-UHFFFAOYSA-N
XLogP3.04
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine (CID 111146188) is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine is COc1cc(N/C(=N/Cc2nnc(C)n2C)NC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is GKNYNCHTSTVPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-14-25-26-19(27(14)2)13-22-21(23-15-9-7-6-8-10-15)24-16-11-17(28-3)20(30-5)18(12-16)29-4/h11-12,15H,6-10,13H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 416.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 111146188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).