3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C20H32IN5O — CID 109402060

IUPAC3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C20H31N5O.HI/c1-7-17-16(18(8-2)25(5)23-17)13-22-20(21-3)24(4)14-15-11-9-10-12-19(15)26-6;/h9-12H,7-8,13-14H2,1-6H3,(H,21,22);1H
InChIKeyARJMWVSPYOWWJX-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.38
Rot. Bonds7

About 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109402060) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID109402060
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C20H31N5O.HI/c1-7-17-16(18(8-2)25(5)23-17)13-22-20(21-3)24(4)14-15-11-9-10-12-19(15)26-6;/h9-12H,7-8,13-14H2,1-6H3,(H,21,22);1H
InChIKeyARJMWVSPYOWWJX-UHFFFAOYSA-N
XLogP3.38
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.38
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

3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 109402965
3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109402834
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111281474
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282612
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111281214
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475
1-[(2-chlorophenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109401386
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282613
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111281239
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
CID 111282719
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 109402060) is 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is ARJMWVSPYOWWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-7-17-16(18(8-2)25(5)23-17)13-22-20(21-3)24(4)14-15-11-9-10-12-19(15)26-6;/h9-12H,7-8,13-14H2,1-6H3,(H,21,22);1H.
What are the key properties of 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109402060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).