1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

C15H26FIN4 — CID 111125072

IUPAC1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)c1cccc(F)c1)NC(C)C.I
InChIInChI=1S/C15H25FN4.HI/c1-12(2)19-15(17-3)18-9-6-10-20(4)14-8-5-7-13(16)11-14;/h5,7-8,11-12H,6,9-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyXWVYWOVAWGKFAM-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.84
Rot. Bonds6

About 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125072) has the molecular formula C15H26FIN4 and a molecular weight of 408.30 g/mol. Its IUPAC name is 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125072
Molecular FormulaC15H26FIN4
Molecular Weight408.30 g/mol
Exact Mass408.12
IUPAC Name1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)c1cccc(F)c1)NC(C)C.I
InChIInChI=1S/C15H25FN4.HI/c1-12(2)19-15(17-3)18-9-6-10-20(4)14-8-5-7-13(16)11-14;/h5,7-8,11-12H,6,9-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyXWVYWOVAWGKFAM-UHFFFAOYSA-N
XLogP2.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137790
1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111237614
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(N-methylanilino)butyl]guanidine
CID 111235445
1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971402
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479
3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420827
4-ethoxy-N-[3-(3-fluoro-N-methylanilino)propyl]-N'-methylpiperidine-1-carboximidamide
CID 111958821
1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111691852
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111791863
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123694
N-ethyl-N'-(3-fluorophenyl)-N'-methylbutane-1,4-diamine
CID 62437244

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111125072) is 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCCCN(C)c1cccc(F)c1)NC(C)C.I.
What is the InChIKey of 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is XWVYWOVAWGKFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4.HI/c1-12(2)19-15(17-3)18-9-6-10-20(4)14-8-5-7-13(16)11-14;/h5,7-8,11-12H,6,9-10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 408.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).