1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

C18H30FIN4O — CID 111285864

IUPAC1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C18H29FN4O.HI/c1-20-18(22(2)15-16-6-5-7-17(19)14-16)21-8-3-4-9-23-10-12-24-13-11-23;/h5-7,14H,3-4,8-13,15H2,1-2H3,(H,20,21);1H
InChIKeyWCUVGHDANDDYGB-UHFFFAOYSA-N
MW464.37 g/mol
LogP2.56
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111285864) has the molecular formula C18H30FIN4O and a molecular weight of 464.37 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111285864
Molecular FormulaC18H30FIN4O
Molecular Weight464.37 g/mol
Exact Mass464.14
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C18H29FN4O.HI/c1-20-18(22(2)15-16-6-5-7-17(19)14-16)21-8-3-4-9-23-10-12-24-13-11-23;/h5-7,14H,3-4,8-13,15H2,1-2H3,(H,20,21);1H
InChIKeyWCUVGHDANDDYGB-UHFFFAOYSA-N
XLogP2.56
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
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-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111307402
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111285241
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287
1-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111285345
3-[7-(dimethylamino)heptyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285230
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111286462
1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 110950714
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111285817
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111282928
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111285020

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111285864) is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCN1CCOCC1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is WCUVGHDANDDYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O.HI/c1-20-18(22(2)15-16-6-5-7-17(19)14-16)21-8-3-4-9-23-10-12-24-13-11-23;/h5-7,14H,3-4,8-13,15H2,1-2H3,(H,20,21);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 464.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111285864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).