1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

C22H36N4O2 — CID 111791238

IUPAC1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(\NCCCc1ccc(O)cc1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H36N4O2/c1-23-21(24-13-5-6-19-7-9-20(27)10-8-19)25-18-22(11-3-2-4-12-22)26-14-16-28-17-15-26/h7-10,27H,2-6,11-18H2,1H3,(H2,23,24,25)
InChIKeyDYUAVAQYYSURSN-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.52
Rot. Bonds7

About 1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111791238) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111791238
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(\NCCCc1ccc(O)cc1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H36N4O2/c1-23-21(24-13-5-6-19-7-9-20(27)10-8-19)25-18-22(11-3-2-4-12-22)26-14-16-28-17-15-26/h7-10,27H,2-6,11-18H2,1H3,(H2,23,24,25)
InChIKeyDYUAVAQYYSURSN-UHFFFAOYSA-N
XLogP2.52
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(3-methylsulfonylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003999
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111003670
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004080
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004484
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111966741
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004250
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003675
ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate
CID 111003577
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111759829
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003169
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003674
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111791238) is 1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is C/N=C(\NCCCc1ccc(O)cc1)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is DYUAVAQYYSURSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-23-21(24-13-5-6-19-7-9-20(27)10-8-19)25-18-22(11-3-2-4-12-22)26-14-16-28-17-15-26/h7-10,27H,2-6,11-18H2,1H3,(H2,23,24,25).
What are the key properties of 1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 388.56 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111791238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).