1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine

C24H41N5 — CID 110985712

IUPAC1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C)C1CCCCC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H41N5/c1-25-24(26-16-9-17-28(2)23-12-7-4-8-13-23)27-22-14-18-29(19-15-22)20-21-10-5-3-6-11-21/h3,5-6,10-11,22-23H,4,7-9,12-20H2,1-2H3,(H2,25,26,27)
InChIKeyUTSNZBRMZVHZGI-UHFFFAOYSA-N
MW399.63 g/mol
LogP3.47
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine

1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine (PubChem CID 110985712) has the molecular formula C24H41N5 and a molecular weight of 399.63 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine
PubChem CID110985712
Molecular FormulaC24H41N5
Molecular Weight399.63 g/mol
Exact Mass399.34
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C)C1CCCCC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H41N5/c1-25-24(26-16-9-17-28(2)23-12-7-4-8-13-23)27-22-14-18-29(19-15-22)20-21-10-5-3-6-11-21/h3,5-6,10-11,22-23H,4,7-9,12-20H2,1-2H3,(H2,25,26,27)
InChIKeyUTSNZBRMZVHZGI-UHFFFAOYSA-N
XLogP3.47
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111495487
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 110986629
1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111918362
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566
1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 110985857
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine (CID 110985712) is 1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine is C/N=C(\NCCCN(C)C1CCCCC1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine?
The InChIKey is UTSNZBRMZVHZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5/c1-25-24(26-16-9-17-28(2)23-12-7-4-8-13-23)27-22-14-18-29(19-15-22)20-21-10-5-3-6-11-21/h3,5-6,10-11,22-23H,4,7-9,12-20H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine has a molecular weight of 399.63 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine is sourced from PubChem (CID 110985712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).