2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C20H29IN6O — CID 111954428

IUPAC2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)NCc1ccnn1C.I
InChIInChI=1S/C20H28N6O.HI/c1-21-20(23-15-18-10-11-24-25(18)2)22-14-16-6-8-17(9-7-16)19(27)26-12-4-3-5-13-26;/h6-11H,3-5,12-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyXZVLGQAIBBDTLP-UHFFFAOYSA-N
MW496.40 g/mol
LogP2.53
Rot. Bonds5

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

2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111954428) has the molecular formula C20H29IN6O and a molecular weight of 496.40 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111954428
Molecular FormulaC20H29IN6O
Molecular Weight496.40 g/mol
Exact Mass496.14
IUPAC Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)NCc1ccnn1C.I
InChIInChI=1S/C20H28N6O.HI/c1-21-20(23-15-18-10-11-24-25(18)2)22-14-16-6-8-17(9-7-16)19(27)26-12-4-3-5-13-26;/h6-11H,3-5,12-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyXZVLGQAIBBDTLP-UHFFFAOYSA-N
XLogP2.53
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110953717
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111231046
4-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111956227
1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110918753
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393978
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416838
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956312
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471814
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257409
1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111891073
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111844564

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111954428) is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)NCc1ccnn1C.I.
What is the InChIKey of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XZVLGQAIBBDTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.HI/c1-21-20(23-15-18-10-11-24-25(18)2)22-14-16-6-8-17(9-7-16)19(27)26-12-4-3-5-13-26;/h6-11H,3-5,12-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111954428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).