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

C20H32IN5O2 — CID 111213236

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C20H31N5O2.HI/c1-14-17(15(2)25(4)24-14)10-12-23-20(21-3)22-11-9-16-7-8-18(26-5)19(13-16)27-6;/h7-8,13H,9-12H2,1-6H3,(H2,21,22,23);1H
InChIKeySWCDHKTYRSHIOM-UHFFFAOYSA-N
MW501.41 g/mol
LogP2.62
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111213236) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111213236
Molecular FormulaC20H32IN5O2
Molecular Weight501.41 g/mol
Exact Mass501.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C20H31N5O2.HI/c1-14-17(15(2)25(4)24-14)10-12-23-20(21-3)22-11-9-16-7-8-18(26-5)19(13-16)27-6;/h7-8,13H,9-12H2,1-6H3,(H2,21,22,23);1H
InChIKeySWCDHKTYRSHIOM-UHFFFAOYSA-N
XLogP2.62
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 52.62
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111200549
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111169565
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951331
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782290
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111783199
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111781424
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952498
2-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111295280
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111763107
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111395683
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111614024

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111213236) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCCc1c(C)nn(C)c1C.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is SWCDHKTYRSHIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-14-17(15(2)25(4)24-14)10-12-23-20(21-3)22-11-9-16-7-8-18(26-5)19(13-16)27-6;/h7-8,13H,9-12H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 2.62, 8 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-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111213236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).