1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C21H36N4O2 — CID 111797012

IUPAC1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCc1ccc(O)cc1
InChIInChI=1S/C21H36N4O2/c1-4-22-21(23-11-5-6-18-7-9-19(26)10-8-18)24-14-20-16-25(12-13-27-20)15-17(2)3/h7-10,17,20,26H,4-6,11-16H2,1-3H3,(H2,22,23,24)
InChIKeyCBHPJXVRLXRMGR-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.24
Rot. Bonds9

About 1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111797012) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111797012
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCc1ccc(O)cc1
InChIInChI=1S/C21H36N4O2/c1-4-22-21(23-11-5-6-18-7-9-19(26)10-8-18)24-14-20-16-25(12-13-27-20)15-17(2)3/h7-10,17,20,26H,4-6,11-16H2,1-3H3,(H2,22,23,24)
InChIKeyCBHPJXVRLXRMGR-UHFFFAOYSA-N
XLogP2.24
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.24
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

1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369388
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine
CID 111227827
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369011
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine;hydroiodide
CID 111227826
1-(3-cyclopropylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111796988
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369038
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111767173
N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111369790
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368488
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111562389
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111369209
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369133

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111797012) is 1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCc1ccc(O)cc1.
What is the InChIKey of 1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is CBHPJXVRLXRMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-4-22-21(23-11-5-6-18-7-9-19(26)10-8-18)24-14-20-16-25(12-13-27-20)15-17(2)3/h7-10,17,20,26H,4-6,11-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111797012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).