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

C22H28IN5O2 — CID 111202459

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccn(-c2ccccc2)n1.I
InChIInChI=1S/C22H27N5O2.HI/c1-4-23-22(24-15-17-10-11-20(28-2)21(14-17)29-3)25-16-18-12-13-27(26-18)19-8-6-5-7-9-19;/h5-14H,4,15-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyLCCJBCYMTFVSGO-UHFFFAOYSA-N
MW521.40 g/mol
LogP3.76
Rot. Bonds8

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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111202459) has the molecular formula C22H28IN5O2 and a molecular weight of 521.40 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111202459
Molecular FormulaC22H28IN5O2
Molecular Weight521.40 g/mol
Exact Mass521.13
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccn(-c2ccccc2)n1.I
InChIInChI=1S/C22H27N5O2.HI/c1-4-23-22(24-15-17-10-11-20(28-2)21(14-17)29-3)25-16-18-12-13-27(26-18)19-8-6-5-7-9-19;/h5-14H,4,15-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyLCCJBCYMTFVSGO-UHFFFAOYSA-N
XLogP3.76
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 53.76
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

1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111880460
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073871
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111201838
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377502
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111201375
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368300
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111773275
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967573
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368301
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782310

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111202459) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccn(-c2ccccc2)n1.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is LCCJBCYMTFVSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.HI/c1-4-23-22(24-15-17-10-11-20(28-2)21(14-17)29-3)25-16-18-12-13-27(26-18)19-8-6-5-7-9-19;/h5-14H,4,15-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 521.40 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111202459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).