2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide

C17H29IN4 — CID 110915715

IUPAC2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide
SMILESCC1CCCCN1CCCC/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C17H28N4.HI/c1-15-9-5-7-13-21(15)14-8-6-12-19-17(18)20-16-10-3-2-4-11-16;/h2-4,10-11,15H,5-9,12-14H2,1H3,(H3,18,19,20);1H
InChIKeyOFHBFHLNHCMJJT-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.69
Rot. Bonds6

About 2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide

2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide (PubChem CID 110915715) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide
PubChem CID110915715
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide
SMILESCC1CCCCN1CCCC/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C17H28N4.HI/c1-15-9-5-7-13-21(15)14-8-6-12-19-17(18)20-16-10-3-2-4-11-16;/h2-4,10-11,15H,5-9,12-14H2,1H3,(H3,18,19,20);1H
InChIKeyOFHBFHLNHCMJJT-UHFFFAOYSA-N
XLogP3.69
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.69
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-phenyl-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110915897
1-tert-butyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111060069
1-cyclohexyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111060057
1-butyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111032905
N'-[4-(2-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111060130
1,1-diethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111060073
N-[3-[[amino(anilino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752283
1-[4-(2-methylpiperidin-1-yl)butyl]-2-propylguanidine;hydroiodide
CID 111060060
1-(4-aminophenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 43468974
2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111370983
2-[(2-methylcyclohexyl)methyl]-1-phenylguanidine;hydroiodide
CID 110912555
1-cyclopentyl-3-(3-hydroxyphenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 134092019

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide (CID 110915715) is 2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide is CC1CCCCN1CCCC/N=C(\N)Nc1ccccc1.I.
What is the InChIKey of 2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide?
The InChIKey is OFHBFHLNHCMJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-15-9-5-7-13-21(15)14-8-6-12-19-17(18)20-16-10-3-2-4-11-16;/h2-4,10-11,15H,5-9,12-14H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide?
2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110915715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).