2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C18H35IN6 — CID 111904654

IUPAC2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCC(C)CC1)NCCCn1cccn1.I
InChIInChI=1S/C18H34N6.HI/c1-17-7-15-23(16-8-17)12-4-3-9-20-18(19-2)21-10-5-13-24-14-6-11-22-24;/h6,11,14,17H,3-5,7-10,12-13,15-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyDPISWVFJAFXCBS-UHFFFAOYSA-N
MW462.42 g/mol
LogP2.57
Rot. Bonds9

About 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111904654) has the molecular formula C18H35IN6 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111904654
Molecular FormulaC18H35IN6
Molecular Weight462.42 g/mol
Exact Mass462.20
IUPAC Name2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCC(C)CC1)NCCCn1cccn1.I
InChIInChI=1S/C18H34N6.HI/c1-17-7-15-23(16-8-17)12-4-3-9-20-18(19-2)21-10-5-13-24-14-6-11-22-24;/h6,11,14,17H,3-5,7-10,12-13,15-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyDPISWVFJAFXCBS-UHFFFAOYSA-N
XLogP2.57
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111388052
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851168
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851167
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111387740
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903667
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111388182
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905088
1-(2-cyclopropylethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111604825
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111904643
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530994
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904552
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111387193

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111904654) is 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCCCN1CCC(C)CC1)NCCCn1cccn1.I.
What is the InChIKey of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is DPISWVFJAFXCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6.HI/c1-17-7-15-23(16-8-17)12-4-3-9-20-18(19-2)21-10-5-13-24-14-6-11-22-24;/h6,11,14,17H,3-5,7-10,12-13,15-16H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111904654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).