3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C18H28IN5 — CID 111289906

IUPAC3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cnn(C)c1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C18H27N5.HI/c1-5-19-18(20-11-10-17-12-21-23(4)14-17)22(3)13-16-8-6-15(2)7-9-16;/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,19,20);1H
InChIKeyDGLWQYPDDATWKK-UHFFFAOYSA-N
MW441.36 g/mol
LogP2.99
Rot. Bonds6

About 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111289906) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111289906
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cnn(C)c1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C18H27N5.HI/c1-5-19-18(20-11-10-17-12-21-23(4)14-17)22(3)13-16-8-6-15(2)7-9-16;/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,19,20);1H
InChIKeyDGLWQYPDDATWKK-UHFFFAOYSA-N
XLogP2.99
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
2,3-diethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288888
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111241987
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111159967
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111500772
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111289734
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111159968
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 75421191
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111308606
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 75421192
N-[2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111288968
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111289906) is 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1cnn(C)c1)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is DGLWQYPDDATWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-5-19-18(20-11-10-17-12-21-23(4)14-17)22(3)13-16-8-6-15(2)7-9-16;/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111289906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).