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

C20H30IN5 — CID 111951372

IUPAC2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC1(c2ccccc2C)CC1.I
InChIInChI=1S/C20H29N5.HI/c1-14-8-6-7-9-18(14)20(10-11-20)13-23-19(21-4)22-12-17-15(2)24-25(5)16(17)3;/h6-9H,10-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyATANIPVKGAZWPW-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.36
Rot. Bonds5

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

2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951372) has the molecular formula C20H30IN5 and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111951372
Molecular FormulaC20H30IN5
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC Name2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC1(c2ccccc2C)CC1.I
InChIInChI=1S/C20H29N5.HI/c1-14-8-6-7-9-18(14)20(10-11-20)13-23-19(21-4)22-12-17-15(2)24-25(5)16(17)3;/h6-9H,10-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyATANIPVKGAZWPW-UHFFFAOYSA-N
XLogP3.36
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.36
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-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952672
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111649934
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952940
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952109
1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119153048
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950943
2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970271
2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852069
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952356
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951618
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954601

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951372) is 2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1c(C)nn(C)c1C)NCC1(c2ccccc2C)CC1.I.
What is the InChIKey of 2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ATANIPVKGAZWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.HI/c1-14-8-6-7-9-18(14)20(10-11-20)13-23-19(21-4)22-12-17-15(2)24-25(5)16(17)3;/h6-9H,10-13H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).