1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C18H27FIN5 — CID 111952882

IUPAC1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C18H26FN5.HI/c1-6-20-18(21-10-15-7-8-17(19)12(2)9-15)22-11-16-13(3)23-24(5)14(16)4;/h7-9H,6,10-11H2,1-5H3,(H2,20,21,22);1H
InChIKeyPCEFQUOUVRTXRE-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.36
Rot. Bonds5

About 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952882) has the molecular formula C18H27FIN5 and a molecular weight of 459.35 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111952882
Molecular FormulaC18H27FIN5
Molecular Weight459.35 g/mol
Exact Mass459.13
IUPAC Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C18H26FN5.HI/c1-6-20-18(21-10-15-7-8-17(19)12(2)9-15)22-11-16-13(3)23-24(5)14(16)4;/h7-9H,6,10-11H2,1-5H3,(H2,20,21,22);1H
InChIKeyPCEFQUOUVRTXRE-UHFFFAOYSA-N
XLogP3.36
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782310
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111781830
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951536
1-ethyl-2-(furan-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151583
1-ethyl-2-[(3-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953192
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952796
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
N-ethyl-3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111950785
N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111951903
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111853989
1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950827
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952882) is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCc1c(C)nn(C)c1C.I.
What is the InChIKey of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is PCEFQUOUVRTXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5.HI/c1-6-20-18(21-10-15-7-8-17(19)12(2)9-15)22-11-16-13(3)23-24(5)14(16)4;/h7-9H,6,10-11H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 459.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).