2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C21H41N5O — CID 111003183

IUPAC2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N\C)NCC2(N3CCOCC3)CCCCC2)C1
InChIInChI=1S/C21H41N5O/c1-3-10-25-11-7-19(17-25)16-23-20(22-2)24-18-21(8-5-4-6-9-21)26-12-14-27-15-13-26/h19H,3-18H2,1-2H3,(H2,22,23,24)
InChIKeyUIIPYDHNCWMRCT-UHFFFAOYSA-N
MW379.59 g/mol
LogP1.92
Rot. Bonds7

About 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111003183) has the molecular formula C21H41N5O and a molecular weight of 379.59 g/mol. Its IUPAC name is 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111003183
Molecular FormulaC21H41N5O
Molecular Weight379.59 g/mol
Exact Mass379.33
IUPAC Name2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N\C)NCC2(N3CCOCC3)CCCCC2)C1
InChIInChI=1S/C21H41N5O/c1-3-10-25-11-7-19(17-25)16-23-20(22-2)24-18-21(8-5-4-6-9-21)26-12-14-27-15-13-26/h19H,3-18H2,1-2H3,(H2,22,23,24)
InChIKeyUIIPYDHNCWMRCT-UHFFFAOYSA-N
XLogP1.92
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 51.92
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'}

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Related Compounds

1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003257
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003939
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111003367
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111826885
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004488
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003344
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 119148717
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003268
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111004217
2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111417008
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111611891

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111003183) is 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCN1CCC(CN/C(=N\C)NCC2(N3CCOCC3)CCCCC2)C1.
What is the InChIKey of 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is UIIPYDHNCWMRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O/c1-3-10-25-11-7-19(17-25)16-23-20(22-2)24-18-21(8-5-4-6-9-21)26-12-14-27-15-13-26/h19H,3-18H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 379.59 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111003183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).