2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C20H31IN6 — CID 111018098

IUPAC2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccn(-c3ccccc3)n2)CC1.I
InChIInChI=1S/C20H30N6.HI/c1-3-12-25-13-9-17(10-14-25)23-20(21-2)22-16-18-11-15-26(24-18)19-7-5-4-6-8-19;/h4-8,11,15,17H,3,9-10,12-14,16H2,1-2H3,(H2,21,22,23);1H
InChIKeyASDFOZHBXZSAFR-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.03
Rot. Bonds6

About 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111018098) has the molecular formula C20H31IN6 and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111018098
Molecular FormulaC20H31IN6
Molecular Weight482.41 g/mol
Exact Mass482.17
IUPAC Name2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccn(-c3ccccc3)n2)CC1.I
InChIInChI=1S/C20H30N6.HI/c1-3-12-25-13-9-17(10-14-25)23-20(21-2)22-16-18-11-15-26(24-18)19-7-5-4-6-8-19;/h4-8,11,15,17H,3,9-10,12-14,16H2,1-2H3,(H2,21,22,23);1H
InChIKeyASDFOZHBXZSAFR-UHFFFAOYSA-N
XLogP3.03
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.03
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-cyclopropyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 110934345
1-cyclopentyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110990848
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914867
ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328454
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111923799
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111020105
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109437700
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018011
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 86781026
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017857
1-(2,2-diphenylethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019164
2-methyl-1-(1-propylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)guanidine
CID 111018071

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111018098) is 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCc2ccn(-c3ccccc3)n2)CC1.I.
What is the InChIKey of 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is ASDFOZHBXZSAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6.HI/c1-3-12-25-13-9-17(10-14-25)23-20(21-2)22-16-18-11-15-26(24-18)19-7-5-4-6-8-19;/h4-8,11,15,17H,3,9-10,12-14,16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111018098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).