3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C23H40IN5 — CID 111725338

IUPAC3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N\C)N2CCC(Cc3ccccc3)C2)CC1.I
InChIInChI=1S/C23H39N5.HI/c1-3-26-15-17-27(18-16-26)13-8-7-12-25-23(24-2)28-14-11-22(20-28)19-21-9-5-4-6-10-21;/h4-6,9-10,22H,3,7-8,11-20H2,1-2H3,(H,24,25);1H
InChIKeyHXDLCQXWMAZLHX-UHFFFAOYSA-N
MW513.51 g/mol
LogP3.16
Rot. Bonds8

About 3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111725338) has the molecular formula C23H40IN5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111725338
Molecular FormulaC23H40IN5
Molecular Weight513.51 g/mol
Exact Mass513.23
IUPAC Name3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N\C)N2CCC(Cc3ccccc3)C2)CC1.I
InChIInChI=1S/C23H39N5.HI/c1-3-26-15-17-27(18-16-26)13-8-7-12-25-23(24-2)28-14-11-22(20-28)19-21-9-5-4-6-10-21;/h4-6,9-10,22H,3,7-8,11-20H2,1-2H3,(H,24,25);1H
InChIKeyHXDLCQXWMAZLHX-UHFFFAOYSA-N
XLogP3.16
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 53.16
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

N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749400
3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725455
4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111152499
methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111724452
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737112
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725268
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111724834
3-(methoxymethyl)-N'-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111737653
3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725610
N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
CID 111526016
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111725338) is 3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is CCN1CCN(CCCCN/C(=N\C)N2CCC(Cc3ccccc3)C2)CC1.I.
What is the InChIKey of 3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is HXDLCQXWMAZLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5.HI/c1-3-26-15-17-27(18-16-26)13-8-7-12-25-23(24-2)28-14-11-22(20-28)19-21-9-5-4-6-10-21;/h4-6,9-10,22H,3,7-8,11-20H2,1-2H3,(H,24,25);1H.
What are the key properties of 3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 513.51 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111725338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).