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

C16H23ClIN5 — CID 111131475

IUPAC2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCCc1cnn(C)c1.I
InChIInChI=1S/C16H22ClN5.HI/c1-3-18-16(19-9-8-14-11-21-22(2)12-14)20-10-13-4-6-15(17)7-5-13;/h4-7,11-12H,3,8-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyJFKQNSYUUGUTBC-UHFFFAOYSA-N
MW447.75 g/mol
LogP2.99
Rot. Bonds6

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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111131475) has the molecular formula C16H23ClIN5 and a molecular weight of 447.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111131475
Molecular FormulaC16H23ClIN5
Molecular Weight447.75 g/mol
Exact Mass447.07
IUPAC Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCCc1cnn(C)c1.I
InChIInChI=1S/C16H22ClN5.HI/c1-3-18-16(19-9-8-14-11-21-22(2)12-14)20-10-13-4-6-15(17)7-5-13;/h4-7,11-12H,3,8-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyJFKQNSYUUGUTBC-UHFFFAOYSA-N
XLogP2.99
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.75
LogP ≤ 52.99
H-Bond Donors ≤ 52
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-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111846893
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111372146
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111372147
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111169915
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111882050
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111132322
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111197149
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111131475) is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1)NCCc1cnn(C)c1.I.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is JFKQNSYUUGUTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5.HI/c1-3-18-16(19-9-8-14-11-21-22(2)12-14)20-10-13-4-6-15(17)7-5-13;/h4-7,11-12H,3,8-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 447.75 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111131475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).