4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide

C21H36IN5 — CID 110959674

IUPAC4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H35N5.HI/c1-22-21(23-11-5-6-12-24-13-7-8-14-24)26-17-15-25(16-18-26)19-20-9-3-2-4-10-20;/h2-4,9-10H,5-8,11-19H2,1H3,(H,22,23);1H
InChIKeyNUHLGXDGJCMLGS-UHFFFAOYSA-N
MW485.46 g/mol
LogP2.87
Rot. Bonds7

About 4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide

4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 110959674) has the molecular formula C21H36IN5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID110959674
Molecular FormulaC21H36IN5
Molecular Weight485.46 g/mol
Exact Mass485.20
IUPAC Name4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H35N5.HI/c1-22-21(23-11-5-6-12-24-13-7-8-14-24)26-17-15-25(16-18-26)19-20-9-3-2-4-10-20;/h2-4,9-10H,5-8,11-19H2,1H3,(H,22,23);1H
InChIKeyNUHLGXDGJCMLGS-UHFFFAOYSA-N
XLogP2.87
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
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

4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 110959679
4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 110959943
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415768
methyl 1-[N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254813
4-benzyl-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 110959622
methyl 5-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 110959728
ethyl 1-[N-[3-(4-benzylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157461
N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 110960066
N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743356
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959165
4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
CID 110960223

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide (CID 110959674) is 4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCN1CCCC1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NUHLGXDGJCMLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5.HI/c1-22-21(23-11-5-6-12-24-13-7-8-14-24)26-17-15-25(16-18-26)19-20-9-3-2-4-10-20;/h2-4,9-10H,5-8,11-19H2,1H3,(H,22,23);1H.
What are the key properties of 4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide?
4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 485.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110959674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).