1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide

C15H23FIN3 — CID 111845716

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCC1CC1.I
InChIInChI=1S/C15H22FN3.HI/c1-3-17-15(18-9-12-6-7-12)19-10-13-5-4-11(2)14(16)8-13;/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyUNIMLBMUHBHEQN-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.22
Rot. Bonds5

About 1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide

1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111845716) has the molecular formula C15H23FIN3 and a molecular weight of 391.27 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111845716
Molecular FormulaC15H23FIN3
Molecular Weight391.27 g/mol
Exact Mass391.09
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCC1CC1.I
InChIInChI=1S/C15H22FN3.HI/c1-3-17-15(18-9-12-6-7-12)19-10-13-5-4-11(2)14(16)8-13;/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyUNIMLBMUHBHEQN-UHFFFAOYSA-N
XLogP3.22
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111845717
2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869329
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111847014
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111868064
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111847178
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111997976
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111846978
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609176

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide (CID 111845716) is 1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(F)c1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is UNIMLBMUHBHEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3.HI/c1-3-17-15(18-9-12-6-7-12)19-10-13-5-4-11(2)14(16)8-13;/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 391.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111845716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).