2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

C25H43N5O2 — CID 111658686

IUPAC2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C2CCCCC2)cc1)NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C25H43N5O2/c1-4-26-24(28-19-25(2,31)20-30-14-16-32-17-15-30)27-18-21-10-12-23(13-11-21)29(3)22-8-6-5-7-9-22/h10-13,22,31H,4-9,14-20H2,1-3H3,(H2,26,27,28)
InChIKeyREALXULEUBSLHC-UHFFFAOYSA-N
MW445.65 g/mol
LogP2.59
Rot. Bonds9

About 2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (PubChem CID 111658686) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
PubChem CID111658686
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C2CCCCC2)cc1)NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C25H43N5O2/c1-4-26-24(28-19-25(2,31)20-30-14-16-32-17-15-30)27-18-21-10-12-23(13-11-21)29(3)22-8-6-5-7-9-22/h10-13,22,31H,4-9,14-20H2,1-3H3,(H2,26,27,28)
InChIKeyREALXULEUBSLHC-UHFFFAOYSA-N
XLogP2.59
TPSA72.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658095
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111657280
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111658166
N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111658993
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658913
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111658040
methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111657355
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658093
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111658258
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658983
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111657804
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111658313

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (CID 111658686) is 2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(N(C)C2CCCCC2)cc1)NCC(C)(O)CN1CCOCC1.
What is the InChIKey of 2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The InChIKey is REALXULEUBSLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-4-26-24(28-19-25(2,31)20-30-14-16-32-17-15-30)27-18-21-10-12-23(13-11-21)29(3)22-8-6-5-7-9-22/h10-13,22,31H,4-9,14-20H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine has a molecular weight of 445.65 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111658686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).