1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

C21H36N4O — CID 109410047

IUPAC1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(\NCC(CO)c1ccccc1)NCC1(N(C)C)CCCC(C)C1
InChIInChI=1S/C21H36N4O/c1-17-9-8-12-21(13-17,25(3)4)16-24-20(22-2)23-14-19(15-26)18-10-6-5-7-11-18/h5-7,10-11,17,19,26H,8-9,12-16H2,1-4H3,(H2,22,23,24)
InChIKeySINJIZVEDCKHJY-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.44
Rot. Bonds7

About 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (PubChem CID 109410047) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
PubChem CID109410047
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(\NCC(CO)c1ccccc1)NCC1(N(C)C)CCCC(C)C1
InChIInChI=1S/C21H36N4O/c1-17-9-8-12-21(13-17,25(3)4)16-24-20(22-2)23-14-19(15-26)18-10-6-5-7-11-18/h5-7,10-11,17,19,26H,8-9,12-16H2,1-4H3,(H2,22,23,24)
InChIKeySINJIZVEDCKHJY-UHFFFAOYSA-N
XLogP2.44
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553594
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109409300
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940452
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109408309
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111608023
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955351
1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410065
1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 109407728
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 109408317
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431211
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109408241
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109408695

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The IUPAC name of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (CID 109410047) is 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is C/N=C(\NCC(CO)c1ccccc1)NCC1(N(C)C)CCCC(C)C1.
What is the InChIKey of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The InChIKey is SINJIZVEDCKHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-17-9-8-12-21(13-17,25(3)4)16-24-20(22-2)23-14-19(15-26)18-10-6-5-7-11-18/h5-7,10-11,17,19,26H,8-9,12-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine has a molecular weight of 360.55 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is sourced from PubChem (CID 109410047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).