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

C20H35IN4 — CID 111135998

IUPAC2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCCCC1C)NCCc1ccccc1.I
InChIInChI=1S/C20H34N4.HI/c1-18-10-6-8-16-24(18)17-9-7-14-22-20(21-2)23-15-13-19-11-4-3-5-12-19;/h3-5,11-12,18H,6-10,13-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyLIPPXOOHSSMBSJ-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.67
Rot. Bonds8

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

2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111135998) has the molecular formula C20H35IN4 and a molecular weight of 458.43 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111135998
Molecular FormulaC20H35IN4
Molecular Weight458.43 g/mol
Exact Mass458.19
IUPAC Name2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCCCC1C)NCCc1ccccc1.I
InChIInChI=1S/C20H34N4.HI/c1-18-10-6-8-16-24(18)17-9-7-14-22-20(21-2)23-15-13-19-11-4-3-5-12-19;/h3-5,11-12,18H,6-10,13-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyLIPPXOOHSSMBSJ-UHFFFAOYSA-N
XLogP3.67
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
N-methyl-3-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632460
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371129
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111371203
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111249000
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111264459
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111396124
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213592
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135431
2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111370983
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111839225

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 111135998) is 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(/NCCCCN1CCCCC1C)NCCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is LIPPXOOHSSMBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4.HI/c1-18-10-6-8-16-24(18)17-9-7-14-22-20(21-2)23-15-13-19-11-4-3-5-12-19;/h3-5,11-12,18H,6-10,13-17H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide?
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 458.43 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111135998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).