1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide

C25H34IN5O2 — CID 111213226

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C25H33N5O2.HI/c1-6-26-25(27-15-14-20-12-13-23(31-4)24(16-20)32-5)28-17-22-18(2)29-30(19(22)3)21-10-8-7-9-11-21;/h7-13,16H,6,14-15,17H2,1-5H3,(H2,26,27,28);1H
InChIKeyKLCJNKFGRNSMEU-UHFFFAOYSA-N
MW563.48 g/mol
LogP4.42
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111213226) has the molecular formula C25H34IN5O2 and a molecular weight of 563.48 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111213226
Molecular FormulaC25H34IN5O2
Molecular Weight563.48 g/mol
Exact Mass563.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C25H33N5O2.HI/c1-6-26-25(27-15-14-20-12-13-23(31-4)24(16-20)32-5)28-17-22-18(2)29-30(19(22)3)21-10-8-7-9-11-21;/h7-13,16H,6,14-15,17H2,1-5H3,(H2,26,27,28);1H
InChIKeyKLCJNKFGRNSMEU-UHFFFAOYSA-N
XLogP4.42
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191377
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183544
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213336
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 110954308
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111213393
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782310
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
CID 111033772
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111574117

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111213226) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is KLCJNKFGRNSMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2.HI/c1-6-26-25(27-15-14-20-12-13-23(31-4)24(16-20)32-5)28-17-22-18(2)29-30(19(22)3)21-10-8-7-9-11-21;/h7-13,16H,6,14-15,17H2,1-5H3,(H2,26,27,28);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111213226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).