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

C23H33N5O3 — CID 111291029

IUPACN-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccnc1OCCOC)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H33N5O3/c1-4-24-23(26-18-19-7-6-10-25-22(19)31-16-15-29-2)28-13-11-27(12-14-28)20-8-5-9-21(17-20)30-3/h5-10,17H,4,11-16,18H2,1-3H3,(H,24,26)
InChIKeyBFMCFFIZJACWPD-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.40
Rot. Bonds9

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

N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 111291029) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID111291029
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC NameN-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccnc1OCCOC)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H33N5O3/c1-4-24-23(26-18-19-7-6-10-25-22(19)31-16-15-29-2)28-13-11-27(12-14-28)20-8-5-9-21(17-20)30-3/h5-10,17H,4,11-16,18H2,1-3H3,(H,24,26)
InChIKeyBFMCFFIZJACWPD-UHFFFAOYSA-N
XLogP2.40
TPSA71.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165228
N-ethyl-4-(3-methoxyphenyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290962
4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 110959703
methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254680
4-acetyl-N-ethyl-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962600
4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962602
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290152
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-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111290549
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679089
N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111290442

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide (CID 111291029) is N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1cccnc1OCCOC)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is BFMCFFIZJACWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-4-24-23(26-18-19-7-6-10-25-22(19)31-16-15-29-2)28-13-11-27(12-14-28)20-8-5-9-21(17-20)30-3/h5-10,17H,4,11-16,18H2,1-3H3,(H,24,26).
What are the key properties of N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 427.55 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111291029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).