1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H35IN4O — CID 110972978

IUPAC1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCc1ccc(C)cc1C.I
InChIInChI=1S/C20H34N4O.HI/c1-4-21-20(22-9-5-11-24-12-14-25-15-13-24)23-10-8-19-7-6-17(2)16-18(19)3;/h6-7,16H,4-5,8-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyIWWQLDSMWBLYBS-UHFFFAOYSA-N
MW474.43 g/mol
LogP2.74
Rot. Bonds8

About 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110972978) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID110972978
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCc1ccc(C)cc1C.I
InChIInChI=1S/C20H34N4O.HI/c1-4-21-20(22-9-5-11-24-12-14-25-15-13-24)23-10-8-19-7-6-17(2)16-18(19)3;/h6-7,16H,4-5,8-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyIWWQLDSMWBLYBS-UHFFFAOYSA-N
XLogP2.74
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972798
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972212
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146996
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 111883185
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971842
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111590047
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972505
2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111790405
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905543
1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547754
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350381

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110972978) is 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCOCC1)NCCc1ccc(C)cc1C.I.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is IWWQLDSMWBLYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-4-21-20(22-9-5-11-24-12-14-25-15-13-24)23-10-8-19-7-6-17(2)16-18(19)3;/h6-7,16H,4-5,8-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110972978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).