1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide

C25H44IN5 — CID 110985857

IUPAC1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CC(C)CC(C)C1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C25H43N5.HI/c1-21-17-22(2)19-30(18-21)14-8-7-13-27-25(26-3)28-24-11-15-29(16-12-24)20-23-9-5-4-6-10-23;/h4-6,9-10,21-22,24H,7-8,11-20H2,1-3H3,(H2,26,27,28);1H
InChIKeyYUKGAXREVVJZIF-UHFFFAOYSA-N
MW541.57 g/mol
LogP4.19
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide (PubChem CID 110985857) has the molecular formula C25H44IN5 and a molecular weight of 541.57 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide
PubChem CID110985857
Molecular FormulaC25H44IN5
Molecular Weight541.57 g/mol
Exact Mass541.26
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CC(C)CC(C)C1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C25H43N5.HI/c1-21-17-22(2)19-30(18-21)14-8-7-13-27-25(26-3)28-24-11-15-29(16-12-24)20-23-9-5-4-6-10-23;/h4-6,9-10,21-22,24H,7-8,11-20H2,1-3H3,(H2,26,27,28);1H
InChIKeyYUKGAXREVVJZIF-UHFFFAOYSA-N
XLogP4.19
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 54.19
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111495487
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110986645
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316311
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 110986286
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909654
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
1-(1-benzylpiperidin-4-yl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 110987468

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide (CID 110985857) is 1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCCN1CC(C)CC(C)C1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is YUKGAXREVVJZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5.HI/c1-21-17-22(2)19-30(18-21)14-8-7-13-27-25(26-3)28-24-11-15-29(16-12-24)20-23-9-5-4-6-10-23;/h4-6,9-10,21-22,24H,7-8,11-20H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 541.57 g/mol, XLogP of 4.19, 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-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110985857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).