N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide

C23H39N5O — CID 111959165

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N/C)NCCCN2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H39N5O/c1-3-29-22-10-14-28(15-11-22)23(24-2)25-12-7-13-26-16-18-27(19-17-26)20-21-8-5-4-6-9-21/h4-6,8-9,22H,3,7,10-20H2,1-2H3,(H,24,25)
InChIKeyDUNQKJZXEDDJGR-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.27
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide (PubChem CID 111959165) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
PubChem CID111959165
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N/C)NCCCN2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H39N5O/c1-3-29-22-10-14-28(15-11-22)23(24-2)25-12-7-13-26-16-18-27(19-17-26)20-21-8-5-4-6-9-21/h4-6,8-9,22H,3,7,10-20H2,1-2H3,(H,24,25)
InChIKeyDUNQKJZXEDDJGR-UHFFFAOYSA-N
XLogP2.27
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 1-[N-[3-(4-benzylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157461
methyl 1-[N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254813
4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 110959943
4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 110959674
ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157673
N-[3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]propyl]benzamide
CID 111958471
N-(3,3-diphenylpropyl)-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958668
4-ethoxy-N-(3-indol-1-ylpropyl)-N'-methylpiperidine-1-carboximidamide
CID 111959403
N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959155
N-[3-(4-chlorophenyl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111960653
4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 110959679
N-benzyl-3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111960875

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide (CID 111959165) is N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide is CCOC1CCN(/C(=N/C)NCCCN2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide?
The InChIKey is DUNQKJZXEDDJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-3-29-22-10-14-28(15-11-22)23(24-2)25-12-7-13-26-16-18-27(19-17-26)20-21-8-5-4-6-9-21/h4-6,8-9,22H,3,7,10-20H2,1-2H3,(H,24,25).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide has a molecular weight of 401.60 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111959165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).