3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine

C16H29N5O — CID 119156908

IUPAC3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(C)CCCCC1O)N(C)Cc1cnn(C)c1
InChIInChI=1S/C16H29N5O/c1-16(8-6-5-7-14(16)22)12-18-15(17-2)20(3)10-13-9-19-21(4)11-13/h9,11,14,22H,5-8,10,12H2,1-4H3,(H,17,18)
InChIKeyXGCOXAYJUARWBI-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.37
Rot. Bonds4

About 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine

3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 119156908) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID119156908
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(C)CCCCC1O)N(C)Cc1cnn(C)c1
InChIInChI=1S/C16H29N5O/c1-16(8-6-5-7-14(16)22)12-18-15(17-2)20(3)10-13-9-19-21(4)11-13/h9,11,14,22H,5-8,10,12H2,1-4H3,(H,17,18)
InChIKeyXGCOXAYJUARWBI-UHFFFAOYSA-N
XLogP1.37
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.37
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'}

Analyze 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119157651
1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 119157096
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119156772
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111501325
3-[(1-acetylpiperidin-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119156771
2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine
CID 111751785
3-amino-2-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 104885302
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111293399
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
3-[2-(2-butoxyethoxy)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111499666

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 119156908) is 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCC1(C)CCCCC1O)N(C)Cc1cnn(C)c1.
What is the InChIKey of 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is XGCOXAYJUARWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-16(8-6-5-7-14(16)22)12-18-15(17-2)20(3)10-13-9-19-21(4)11-13/h9,11,14,22H,5-8,10,12H2,1-4H3,(H,17,18).
What are the key properties of 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 307.44 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 119156908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).