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

C21H34IN5O — CID 111952984

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC(C)(C)c1ccc(OC)cc1.I
InChIInChI=1S/C21H33N5O.HI/c1-8-22-20(23-13-19-15(2)25-26(6)16(19)3)24-14-21(4,5)17-9-11-18(27-7)12-10-17;/h9-12H,8,13-14H2,1-7H3,(H2,22,23,24);1H
InChIKeyLKXJWEAAXRUCCD-UHFFFAOYSA-N
MW499.44 g/mol
LogP3.70
Rot. Bonds7

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

1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952984) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111952984
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC(C)(C)c1ccc(OC)cc1.I
InChIInChI=1S/C21H33N5O.HI/c1-8-22-20(23-13-19-15(2)25-26(6)16(19)3)24-14-21(4,5)17-9-11-18(27-7)12-10-17;/h9-12H,8,13-14H2,1-7H3,(H2,22,23,24);1H
InChIKeyLKXJWEAAXRUCCD-UHFFFAOYSA-N
XLogP3.70
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.70
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-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951702
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111781830
1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950950
1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950841
1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951375
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493273
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969157
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941112
1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 91648306
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951826
1-(2-bromoprop-2-enyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119151592

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952984) is 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCC(C)(C)c1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is LKXJWEAAXRUCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-8-22-20(23-13-19-15(2)25-26(6)16(19)3)24-14-21(4,5)17-9-11-18(27-7)12-10-17;/h9-12H,8,13-14H2,1-7H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).