4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide

C23H40IN5 — CID 111152603

IUPAC4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCN(C)CC1)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H39N5.HI/c1-20(19-27-15-13-26(3)14-16-27)18-25-23(24-2)28-11-9-22(10-12-28)17-21-7-5-4-6-8-21;/h4-8,20,22H,9-19H2,1-3H3,(H,24,25);1H
InChIKeyUDXOPCNFEVCMTR-UHFFFAOYSA-N
MW513.51 g/mol
LogP3.02
Rot. Bonds6

About 4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide

4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111152603) has the molecular formula C23H40IN5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111152603
Molecular FormulaC23H40IN5
Molecular Weight513.51 g/mol
Exact Mass513.23
IUPAC Name4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCN(C)CC1)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H39N5.HI/c1-20(19-27-15-13-26(3)14-16-27)18-25-23(24-2)28-11-9-22(10-12-28)17-21-7-5-4-6-8-21;/h4-8,20,22H,9-19H2,1-3H3,(H,24,25);1H
InChIKeyUDXOPCNFEVCMTR-UHFFFAOYSA-N
XLogP3.02
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111722685
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenylpiperazine-1-carboximidamide
CID 110961989
4-benzyl-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111152941
4-(furan-2-carbonyl)-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111167067
(3S)-3-benzyl-N-[(2R)-2-methyl-3-morpholin-4-ylpropyl]pyrrolidine-1-carboxamide
CID 95945322
1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356839
4-(2-methoxyphenyl)-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111133017
4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111152499
N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-phenoxypiperidine-1-carboximidamide
CID 109427395
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481277
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961993
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740488

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide (CID 111152603) is 4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)CN1CCN(C)CC1)N1CCC(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is UDXOPCNFEVCMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5.HI/c1-20(19-27-15-13-26(3)14-16-27)18-25-23(24-2)28-11-9-22(10-12-28)17-21-7-5-4-6-8-21;/h4-8,20,22H,9-19H2,1-3H3,(H,24,25);1H.
What are the key properties of 4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide?
4-benzyl-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 513.51 g/mol, XLogP of 3.02, 6 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-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111152603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).