2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

C22H28IN5O — CID 111250388

IUPAC2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCc1cccc(OC)c1.I
InChIInChI=1S/C22H27N5O.HI/c1-3-23-22(24-13-19-10-7-11-21(12-19)28-2)25-14-20-15-26-27(17-20)16-18-8-5-4-6-9-18;/h4-12,15,17H,3,13-14,16H2,1-2H3,(H2,23,24,25);1H
InChIKeyWFVZYQSCJLYJNN-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.81
Rot. Bonds8

About 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111250388) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111250388
Molecular FormulaC22H28IN5O
Molecular Weight505.40 g/mol
Exact Mass505.13
IUPAC Name2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCc1cccc(OC)c1.I
InChIInChI=1S/C22H27N5O.HI/c1-3-23-22(24-13-19-10-7-11-21(12-19)28-2)25-14-20-15-26-27(17-20)16-18-8-5-4-6-9-18;/h4-12,15,17H,3,13-14,16H2,1-2H3,(H2,23,24,25);1H
InChIKeyWFVZYQSCJLYJNN-UHFFFAOYSA-N
XLogP3.81
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
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-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134174
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849989
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111849990
2-[(1-benzylpyrazol-4-yl)methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
CID 110925622
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111250251
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708345
1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249833
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111250858
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707554
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111250388) is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCc1cccc(OC)c1.I.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WFVZYQSCJLYJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-3-23-22(24-13-19-10-7-11-21(12-19)28-2)25-14-20-15-26-27(17-20)16-18-8-5-4-6-9-18;/h4-12,15,17H,3,13-14,16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111250388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).