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

C21H34N6O2 — CID 111660767

IUPAC1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1cc(C(C)(O)CN/C(=N\Cc2nnc(C)n2C)NC2CCCCC2)c(C)o1
InChIInChI=1S/C21H34N6O2/c1-14-11-18(15(2)29-14)21(4,28)13-23-20(24-17-9-7-6-8-10-17)22-12-19-26-25-16(3)27(19)5/h11,17,28H,6-10,12-13H2,1-5H3,(H2,22,23,24)
InChIKeyLGBWMDWNDDWODC-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.61
Rot. Bonds6

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

1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111660767) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111660767
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1cc(C(C)(O)CN/C(=N\Cc2nnc(C)n2C)NC2CCCCC2)c(C)o1
InChIInChI=1S/C21H34N6O2/c1-14-11-18(15(2)29-14)21(4,28)13-23-20(24-17-9-7-6-8-10-17)22-12-19-26-25-16(3)27(19)5/h11,17,28H,6-10,12-13H2,1-5H3,(H2,22,23,24)
InChIKeyLGBWMDWNDDWODC-UHFFFAOYSA-N
XLogP2.61
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111660979
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111660577
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111660579
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657900
1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111608848
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111710536
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethoxyethyl)guanidine
CID 111885205
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111495747
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-(2-methoxyethyl)guanidine
CID 111491774
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine
CID 111491382
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111146188

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111660767) is 1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is Cc1cc(C(C)(O)CN/C(=N\Cc2nnc(C)n2C)NC2CCCCC2)c(C)o1.
What is the InChIKey of 1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is LGBWMDWNDDWODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-14-11-18(15(2)29-14)21(4,28)13-23-20(24-17-9-7-6-8-10-17)22-12-19-26-25-16(3)27(19)5/h11,17,28H,6-10,12-13H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 402.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111660767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).