1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C17H30FIN4O — CID 111237614

IUPAC1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)c1cccc(F)c1)NC(C)COC.I
InChIInChI=1S/C17H29FN4O.HI/c1-5-19-17(21-14(2)13-23-4)20-10-7-11-22(3)16-9-6-8-15(18)12-16;/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyRRDFDAQAOVOXKH-UHFFFAOYSA-N
MW452.36 g/mol
LogP2.86
Rot. Bonds9

About 1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111237614) has the molecular formula C17H30FIN4O and a molecular weight of 452.36 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111237614
Molecular FormulaC17H30FIN4O
Molecular Weight452.36 g/mol
Exact Mass452.14
IUPAC Name1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)c1cccc(F)c1)NC(C)COC.I
InChIInChI=1S/C17H29FN4O.HI/c1-5-19-17(21-14(2)13-23-4)20-10-7-11-22(3)16-9-6-8-15(18)12-16;/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyRRDFDAQAOVOXKH-UHFFFAOYSA-N
XLogP2.86
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 52.86
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-(1-methoxypropan-2-yl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111234572
N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111237798
2-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235063
2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236951
1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111834620
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435
1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110924966
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125072
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111237604
1-ethyl-3-(3-methoxypropyl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110974626
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111237614) is 1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCCN(C)c1cccc(F)c1)NC(C)COC.I.
What is the InChIKey of 1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is RRDFDAQAOVOXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4O.HI/c1-5-19-17(21-14(2)13-23-4)20-10-7-11-22(3)16-9-6-8-15(18)12-16;/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 452.36 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111237614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).