1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide

C16H25FIN3O — CID 111713825

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)c1ccc(F)cc1)NCC1CC1.I
InChIInChI=1S/C16H24FN3O.HI/c1-3-18-16(19-10-12-4-5-12)20-11-15(21-2)13-6-8-14(17)9-7-13;/h6-9,12,15H,3-5,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyIDRYLKXHMPEBQT-UHFFFAOYSA-N
MW421.30 g/mol
LogP3.10
Rot. Bonds7

About 1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide

1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide (PubChem CID 111713825) has the molecular formula C16H25FIN3O and a molecular weight of 421.30 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
PubChem CID111713825
Molecular FormulaC16H25FIN3O
Molecular Weight421.30 g/mol
Exact Mass421.10
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)c1ccc(F)cc1)NCC1CC1.I
InChIInChI=1S/C16H24FN3O.HI/c1-3-18-16(19-10-12-4-5-12)20-11-15(21-2)13-6-8-14(17)9-7-13;/h6-9,12,15H,3-5,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyIDRYLKXHMPEBQT-UHFFFAOYSA-N
XLogP3.10
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111868097
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713883
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine
CID 111714042
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111714085
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111990669
1-(4-ethoxybutyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111714048
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111713844
1-(cyclopropylmethyl)-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342800
1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111867477
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111869798
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765339
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111713928

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide (CID 111713825) is 1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide is CCN/C(=N\CC(OC)c1ccc(F)cc1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
The InChIKey is IDRYLKXHMPEBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O.HI/c1-3-18-16(19-10-12-4-5-12)20-11-15(21-2)13-6-8-14(17)9-7-13;/h6-9,12,15H,3-5,10-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide has a molecular weight of 421.30 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111713825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).