(E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine

C21H28N4O — CID 11849265

IUPAC(E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine
SMILESCCO/N=C(\CCN1CCN(c2ncccc2C)CC1)c1ccccc1
InChIInChI=1S/C21H28N4O/c1-3-26-23-20(19-9-5-4-6-10-19)11-13-24-14-16-25(17-15-24)21-18(2)8-7-12-22-21/h4-10,12H,3,11,13-17H2,1-2H3/b23-20+
InChIKeyAXYDXDSBVIECFN-BSYVCWPDSA-N
MW352.48 g/mol
LogP3.34
Rot. Bonds7

About (E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine

(E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine (PubChem CID 11849265) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine.

Molecular Properties

Compound Name(E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine
PubChem CID11849265
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine
SMILESCCO/N=C(\CCN1CCN(c2ncccc2C)CC1)c1ccccc1
InChIInChI=1S/C21H28N4O/c1-3-26-23-20(19-9-5-4-6-10-19)11-13-24-14-16-25(17-15-24)21-18(2)8-7-12-22-21/h4-10,12H,3,11,13-17H2,1-2H3/b23-20+
InChIKeyAXYDXDSBVIECFN-BSYVCWPDSA-N
XLogP3.34
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 5587
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CID 9066
(-)-Mirtazapine
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Esmirtazapine
CID 3085218
1-(2-Phenethyl)-4-(2-pyridyl)piperazine
CID 11000026
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
6-(2-(5-(3-Methoxypropylamino)pyridin-3-Yl)ethyl)-4-Methylpyridin-2-Amine
CID 119081685
6-(2-(5-(3-(Dimethylamino)propyl)pyridin-3-Yl)ethyl)-4-Methylpyridin-2-Amine
CID 119081689
3-Nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 25183673
N-{(E)-[4-(propan-2-yl)phenyl]methylidene}-4-(pyridin-2-yl)piperazin-1-amine
CID 5342699
N,N-dimethyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]aniline
CID 5342813

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine?
The IUPAC name of (E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine (CID 11849265) is (E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine.
What is the SMILES notation for (E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine?
The canonical SMILES for (E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine is CCO/N=C(\CCN1CCN(c2ncccc2C)CC1)c1ccccc1.
What is the InChIKey of (E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine?
The InChIKey is AXYDXDSBVIECFN-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H28N4O/c1-3-26-23-20(19-9-5-4-6-10-19)11-13-24-14-16-25(17-15-24)21-18(2)8-7-12-22-21/h4-10,12H,3,11,13-17H2,1-2H3/b23-20+.
What are the key properties of (E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine?
(E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine has a molecular weight of 352.48 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-phenylpropan-1-imine is sourced from PubChem (CID 11849265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).