4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide

C23H33N5O2 — CID 110959703

IUPAC4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccnc1OCCOC)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N5O2/c1-3-24-23(26-18-21-10-7-11-25-22(21)30-17-16-29-2)28-14-12-27(13-15-28)19-20-8-5-4-6-9-20/h4-11H,3,12-19H2,1-2H3,(H,24,26)
InChIKeyUHWMYEVNHJYSBR-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.39
Rot. Bonds9

About 4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide

4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide (PubChem CID 110959703) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
PubChem CID110959703
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccnc1OCCOC)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N5O2/c1-3-24-23(26-18-21-10-7-11-25-22(21)30-17-16-29-2)28-14-12-27(13-15-28)19-20-8-5-4-6-9-20/h4-11H,3,12-19H2,1-2H3,(H,24,26)
InChIKeyUHWMYEVNHJYSBR-UHFFFAOYSA-N
XLogP2.39
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254680
N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165228
4-acetyl-N-ethyl-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962600
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111291029
4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962602
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111144450
4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962304
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983770
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749678
N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166730
N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168324
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740822

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide (CID 110959703) is 4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1cccnc1OCCOC)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide?
The InChIKey is UHWMYEVNHJYSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-3-24-23(26-18-21-10-7-11-25-22(21)30-17-16-29-2)28-14-12-27(13-15-28)19-20-8-5-4-6-9-20/h4-11H,3,12-19H2,1-2H3,(H,24,26).
What are the key properties of 4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide?
4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide has a molecular weight of 411.55 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110959703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).