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

C19H24IN5O — CID 111414604

IUPAC3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C19H23N5O.HI/c1-20-19(21-11-10-18-9-6-12-25-18)23(2)14-16-13-22-24(15-16)17-7-4-3-5-8-17;/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,20,21);1H
InChIKeyYDGYBAMAJKGOPP-UHFFFAOYSA-N
MW465.34 g/mol
LogP3.33
Rot. Bonds6

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

3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111414604) has the molecular formula C19H24IN5O and a molecular weight of 465.34 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111414604
Molecular FormulaC19H24IN5O
Molecular Weight465.34 g/mol
Exact Mass465.10
IUPAC Name3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C19H23N5O.HI/c1-20-19(21-11-10-18-9-6-12-25-18)23(2)14-16-13-22-24(15-16)17-7-4-3-5-8-17;/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,20,21);1H
InChIKeyYDGYBAMAJKGOPP-UHFFFAOYSA-N
XLogP3.33
TPSA58.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(furan-2-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111353921
3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519500
2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111414634
1,2-dimethyl-3-[(1-methylpyrrol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 119154840
1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519504
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286134
1,2-dimethyl-1-pent-4-enyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 109497726
3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519497
1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111414715
3-[2-(furan-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111281190
1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 110061124
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111366872

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111414604) is 3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccco1)N(C)Cc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of 3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is YDGYBAMAJKGOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O.HI/c1-20-19(21-11-10-18-9-6-12-25-18)23(2)14-16-13-22-24(15-16)17-7-4-3-5-8-17;/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,20,21);1H.
What are the key properties of 3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 465.34 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111414604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).