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

C19H30IN5O — CID 111000418

IUPAC1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NC(C)C(C)C.I
InChIInChI=1S/C19H29N5O.HI/c1-6-20-19(22-15(4)14(2)3)21-13-16-11-12-24(23-16)17-7-9-18(25-5)10-8-17;/h7-12,14-15H,6,13H2,1-5H3,(H2,20,21,22);1H
InChIKeyHQSXPMXHKMAZJM-UHFFFAOYSA-N
MW471.39 g/mol
LogP3.60
Rot. Bonds7

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

1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111000418) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111000418
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NC(C)C(C)C.I
InChIInChI=1S/C19H29N5O.HI/c1-6-20-19(22-15(4)14(2)3)21-13-16-11-12-24(23-16)17-7-9-18(25-5)10-8-17;/h7-12,14-15H,6,13H2,1-5H3,(H2,20,21,22);1H
InChIKeyHQSXPMXHKMAZJM-UHFFFAOYSA-N
XLogP3.60
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.60
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-3-[2-(4-methoxyphenyl)ethyl]-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111169936
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970692
1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 110957013
1-ethyl-3-(furan-2-ylmethyl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 110937213
N-[2-[[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927075
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586729
1-butyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine
CID 111158879
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651646
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111353695
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932343
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460561
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111141442

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111000418) is 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NC(C)C(C)C.I.
What is the InChIKey of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is HQSXPMXHKMAZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-6-20-19(22-15(4)14(2)3)21-13-16-11-12-24(23-16)17-7-9-18(25-5)10-8-17;/h7-12,14-15H,6,13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111000418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).