1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C18H29IN6 — CID 111330629

IUPAC1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN(CCN/C(=N/C)NCc1ccnn1C)c1cccc(C)c1.I
InChIInChI=1S/C18H28N6.HI/c1-5-24(16-8-6-7-15(2)13-16)12-11-20-18(19-3)21-14-17-9-10-22-23(17)4;/h6-10,13H,5,11-12,14H2,1-4H3,(H2,19,20,21);1H
InChIKeyGTWUQVQUGQQNPU-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.54
Rot. Bonds7

About 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111330629) has the molecular formula C18H29IN6 and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111330629
Molecular FormulaC18H29IN6
Molecular Weight456.38 g/mol
Exact Mass456.15
IUPAC Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN(CCN/C(=N/C)NCc1ccnn1C)c1cccc(C)c1.I
InChIInChI=1S/C18H28N6.HI/c1-5-24(16-8-6-7-15(2)13-16)12-11-20-18(19-3)21-14-17-9-10-22-23(17)4;/h6-10,13H,5,11-12,14H2,1-4H3,(H2,19,20,21);1H
InChIKeyGTWUQVQUGQQNPU-UHFFFAOYSA-N
XLogP2.54
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.54
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-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111330630
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111330731
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970021
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111330555
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967534
1-[2-(N-ethyl-3-methylanilino)ethyl]-2,3-dimethylguanidine
CID 110919596
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide
CID 111964900
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine
CID 111330502
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015378
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956464
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111330439

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111330629) is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN(CCN/C(=N/C)NCc1ccnn1C)c1cccc(C)c1.I.
What is the InChIKey of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is GTWUQVQUGQQNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.HI/c1-5-24(16-8-6-7-15(2)13-16)12-11-20-18(19-3)21-14-17-9-10-22-23(17)4;/h6-10,13H,5,11-12,14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 456.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111330629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).