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

C19H29ClIN5 — CID 111951232

IUPAC1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC(C)(C)c1ccc(Cl)cc1.I
InChIInChI=1S/C19H28ClN5.HI/c1-13-17(14(2)25(6)24-13)11-22-18(21-5)23-12-19(3,4)15-7-9-16(20)10-8-15;/h7-10H,11-12H2,1-6H3,(H2,21,22,23);1H
InChIKeyYBSRWGJODXZWLC-UHFFFAOYSA-N
MW489.83 g/mol
LogP3.95
Rot. Bonds5

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

1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951232) has the molecular formula C19H29ClIN5 and a molecular weight of 489.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111951232
Molecular FormulaC19H29ClIN5
Molecular Weight489.83 g/mol
Exact Mass489.12
IUPAC Name1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC(C)(C)c1ccc(Cl)cc1.I
InChIInChI=1S/C19H28ClN5.HI/c1-13-17(14(2)25(6)24-13)11-22-18(21-5)23-12-19(3,4)15-7-9-16(20)10-8-15;/h7-10H,11-12H2,1-6H3,(H2,21,22,23);1H
InChIKeyYBSRWGJODXZWLC-UHFFFAOYSA-N
XLogP3.95
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.83
LogP ≤ 53.95
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

2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952893
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951702
1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707683
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 110920824
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920825
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111130994
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952109
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151623
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111783617
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953140

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951232) is 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1c(C)nn(C)c1C)NCC(C)(C)c1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is YBSRWGJODXZWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5.HI/c1-13-17(14(2)25(6)24-13)11-22-18(21-5)23-12-19(3,4)15-7-9-16(20)10-8-15;/h7-10H,11-12H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 489.83 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).