1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C21H37IN4O2 — CID 110972984

IUPAC1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(C)C)cc1)NCCCN1CCOCC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-22-21(23-10-5-11-25-12-14-26-15-13-25)24-16-19-6-8-20(9-7-19)27-17-18(2)3;/h6-9,18H,4-5,10-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyFUHVTODIWDOGPD-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.12
Rot. Bonds10

About 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110972984) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID110972984
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(C)C)cc1)NCCCN1CCOCC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-22-21(23-10-5-11-25-12-14-26-15-13-25)24-16-19-6-8-20(9-7-19)27-17-18(2)3;/h6-9,18H,4-5,10-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyFUHVTODIWDOGPD-UHFFFAOYSA-N
XLogP3.12
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188273
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971593
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972552
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187870
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971543
1-ethyl-3-(4-methylpentyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111943045
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111400522

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110972984) is 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC(C)C)cc1)NCCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is FUHVTODIWDOGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-4-22-21(23-10-5-11-25-12-14-26-15-13-25)24-16-19-6-8-20(9-7-19)27-17-18(2)3;/h6-9,18H,4-5,10-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110972984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).