1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C18H31IN4O — CID 111151495

IUPAC1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccccc1N1CCOCC1)NCC.I
InChIInChI=1S/C18H30N4O.HI/c1-3-5-10-20-18(19-4-2)21-15-16-8-6-7-9-17(16)22-11-13-23-14-12-22;/h6-9H,3-5,10-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyBKJUJTBXZSELPC-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.00
Rot. Bonds7

About 1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111151495) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111151495
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccccc1N1CCOCC1)NCC.I
InChIInChI=1S/C18H30N4O.HI/c1-3-5-10-20-18(19-4-2)21-15-16-8-6-7-9-17(16)22-11-13-23-14-12-22;/h6-9H,3-5,10-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyBKJUJTBXZSELPC-UHFFFAOYSA-N
XLogP3.00
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.00
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-(3-methylbutyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110977888
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111635340
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472953
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111341380
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111354499
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111229441
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111399056
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111265325
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111954862
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111216368
3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631711

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111151495) is 1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCCCN/C(=N/Cc1ccccc1N1CCOCC1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is BKJUJTBXZSELPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-3-5-10-20-18(19-4-2)21-15-16-8-6-7-9-17(16)22-11-13-23-14-12-22;/h6-9H,3-5,10-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111151495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).