1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C16H23FIN5 — CID 111286428

IUPAC1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cnn(C)c1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C16H22FN5.HI/c1-18-16(19-8-7-14-10-20-22(3)12-14)21(2)11-13-5-4-6-15(17)9-13;/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,18,19);1H
InChIKeyKKEGUBGVKIZCHN-UHFFFAOYSA-N
MW431.30 g/mol
LogP2.43
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111286428) has the molecular formula C16H23FIN5 and a molecular weight of 431.30 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111286428
Molecular FormulaC16H23FIN5
Molecular Weight431.30 g/mol
Exact Mass431.10
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cnn(C)c1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C16H22FN5.HI/c1-18-16(19-8-7-14-10-20-22(3)12-14)21(2)11-13-5-4-6-15(17)9-13;/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,18,19);1H
InChIKeyKKEGUBGVKIZCHN-UHFFFAOYSA-N
XLogP2.43
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286172
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111293399
3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111503486
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286134
1-[(3-fluorophenyl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1,2-dimethylguanidine;hydroiodide
CID 111285920
methyl 4-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111285788
3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111514283
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111285722
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111286428) is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1cnn(C)c1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is KKEGUBGVKIZCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5.HI/c1-18-16(19-8-7-14-10-20-22(3)12-14)21(2)11-13-5-4-6-15(17)9-13;/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,18,19);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 431.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111286428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).