1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C17H28FIN4O — CID 111137790

IUPAC1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)c1cccc(F)c1)NCC1CCCO1.I
InChIInChI=1S/C17H27FN4O.HI/c1-19-17(21-13-16-8-4-11-23-16)20-9-5-10-22(2)15-7-3-6-14(18)12-15;/h3,6-7,12,16H,4-5,8-11,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyAESNVUHCZJZYCK-UHFFFAOYSA-N
MW450.34 g/mol
LogP2.61
Rot. Bonds7

About 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111137790) has the molecular formula C17H28FIN4O and a molecular weight of 450.34 g/mol. Its IUPAC name is 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111137790
Molecular FormulaC17H28FIN4O
Molecular Weight450.34 g/mol
Exact Mass450.13
IUPAC Name1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)c1cccc(F)c1)NCC1CCCO1.I
InChIInChI=1S/C17H27FN4O.HI/c1-19-17(21-13-16-8-4-11-23-16)20-9-5-10-22(2)15-7-3-6-14(18)12-15;/h3,6-7,12,16H,4-5,8-11,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyAESNVUHCZJZYCK-UHFFFAOYSA-N
XLogP2.61
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 52.61
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

2-methyl-1-[3-(N-methylanilino)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137911
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139834
1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125072
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139835
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111623661
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111780840
3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
CID 95758277
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111965491
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137002
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792237
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111566639

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111137790) is 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCN(C)c1cccc(F)c1)NCC1CCCO1.I.
What is the InChIKey of 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is AESNVUHCZJZYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O.HI/c1-19-17(21-13-16-8-4-11-23-16)20-9-5-10-22(2)15-7-3-6-14(18)12-15;/h3,6-7,12,16H,4-5,8-11,13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 450.34 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111137790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).