2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine

C18H29FN4O — CID 111625532

IUPAC2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCC(C)(C/N=C(\N)NCCCN1CCOCC1)c1cccc(F)c1
InChIInChI=1S/C18H29FN4O/c1-18(2,15-5-3-6-16(19)13-15)14-22-17(20)21-7-4-8-23-9-11-24-12-10-23/h3,5-6,13H,4,7-12,14H2,1-2H3,(H3,20,21,22)
InChIKeyHFYIBRKWVJVMEV-UHFFFAOYSA-N
MW336.45 g/mol
LogP1.73
Rot. Bonds7

About 2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine

2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111625532) has the molecular formula C18H29FN4O and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111625532
Molecular FormulaC18H29FN4O
Molecular Weight336.45 g/mol
Exact Mass336.23
IUPAC Name2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCC(C)(C/N=C(\N)NCCCN1CCOCC1)c1cccc(F)c1
InChIInChI=1S/C18H29FN4O/c1-18(2,15-5-3-6-16(19)13-15)14-22-17(20)21-7-4-8-23-9-11-24-12-10-23/h3,5-6,13H,4,7-12,14H2,1-2H3,(H3,20,21,22)
InChIKeyHFYIBRKWVJVMEV-UHFFFAOYSA-N
XLogP1.73
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.73
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'}

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Related Compounds

2-[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111089411
1-[4-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111625685
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111037730
2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111752129
1-(3-morpholin-4-ylpropyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
CID 111911375
1-(cyclobutylmethyl)-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816383
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816345
1-[2-(2,5-difluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111600901
2-[2-(3-methylphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111660241
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625465
1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187538
N-[(3-fluorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3152143

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine (CID 111625532) is 2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine is CC(C)(C/N=C(\N)NCCCN1CCOCC1)c1cccc(F)c1.
What is the InChIKey of 2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is HFYIBRKWVJVMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-18(2,15-5-3-6-16(19)13-15)14-22-17(20)21-7-4-8-23-9-11-24-12-10-23/h3,5-6,13H,4,7-12,14H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine?
2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 336.45 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111625532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).