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

C20H37N7O2 — CID 111657900

IUPAC1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCc1nnc(C/N=C(\NCC(C)(O)CN2CCOCC2)NC2CCCCC2)n1C
InChIInChI=1S/C20H37N7O2/c1-16-24-25-18(26(16)3)13-21-19(23-17-7-5-4-6-8-17)22-14-20(2,28)15-27-9-11-29-12-10-27/h17,28H,4-15H2,1-3H3,(H2,21,22,23)
InChIKeyWSVAHYZZAAONNM-UHFFFAOYSA-N
MW407.56 g/mol
LogP0.57
Rot. Bonds7

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

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (PubChem CID 111657900) has the molecular formula C20H37N7O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
PubChem CID111657900
Molecular FormulaC20H37N7O2
Molecular Weight407.56 g/mol
Exact Mass407.30
IUPAC Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCc1nnc(C/N=C(\NCC(C)(O)CN2CCOCC2)NC2CCCCC2)n1C
InChIInChI=1S/C20H37N7O2/c1-16-24-25-18(26(16)3)13-21-19(23-17-7-5-4-6-8-17)22-14-20(2,28)15-27-9-11-29-12-10-27/h17,28H,4-15H2,1-3H3,(H2,21,22,23)
InChIKeyWSVAHYZZAAONNM-UHFFFAOYSA-N
XLogP0.57
TPSA99.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 50.57
H-Bond Donors ≤ 53
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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Related Compounds

1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110990910
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658364
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
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111495747
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-methoxyethyl)guanidine
CID 111491774
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111658421
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-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292667
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111657545

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 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) is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is Cc1nnc(C/N=C(\NCC(C)(O)CN2CCOCC2)NC2CCCCC2)n1C.
What is the InChIKey of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The InChIKey is WSVAHYZZAAONNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O2/c1-16-24-25-18(26(16)3)13-21-19(23-17-7-5-4-6-8-17)22-14-20(2,28)15-27-9-11-29-12-10-27/h17,28H,4-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine has a molecular weight of 407.56 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 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-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111657900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).