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

C17H26IN5 — CID 111172280

IUPAC2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)NC(C)CCc1ccccc1.I
InChIInChI=1S/C17H25N5.HI/c1-14(9-10-15-7-5-4-6-8-15)21-17(18-2)19-13-16-11-12-20-22(16)3;/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,18,19,21);1H
InChIKeyIBPODHHJGVIRKI-UHFFFAOYSA-N
MW427.33 g/mol
LogP2.72
Rot. Bonds6

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

2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111172280) has the molecular formula C17H26IN5 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111172280
Molecular FormulaC17H26IN5
Molecular Weight427.33 g/mol
Exact Mass427.12
IUPAC Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)NC(C)CCc1ccccc1.I
InChIInChI=1S/C17H25N5.HI/c1-14(9-10-15-7-5-4-6-8-15)21-17(18-2)19-13-16-11-12-20-22(16)3;/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,18,19,21);1H
InChIKeyIBPODHHJGVIRKI-UHFFFAOYSA-N
XLogP2.72
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 52.72
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-methylpyrazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110949158
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111956222
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171988
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172801
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842
2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111172878
2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111772758
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954415
N-[2-(2-methylpyrazol-3-yl)ethyl]-4-phenylbutan-2-amine
CID 104693843
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111772736
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792852
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171902

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111172280) is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(\NCc1ccnn1C)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is IBPODHHJGVIRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5.HI/c1-14(9-10-15-7-5-4-6-8-15)21-17(18-2)19-13-16-11-12-20-22(16)3;/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,18,19,21);1H.
What are the key properties of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111172280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).