(E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine

C21H26N4O — CID 11849684

IUPAC(E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine
SMILESC=CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O/c1-2-18-26-23-20(19-8-4-3-5-9-19)11-13-24-14-16-25(17-15-24)21-10-6-7-12-22-21/h2-10,12H,1,11,13-18H2/b23-20+
InChIKeyDAYZTFAZYTUMGD-BSYVCWPDSA-N
MW350.47 g/mol
LogP3.20
Rot. Bonds8

About (E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine

(E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine (PubChem CID 11849684) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is (E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine.

Molecular Properties

Compound Name(E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine
PubChem CID11849684
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name(E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine
SMILESC=CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O/c1-2-18-26-23-20(19-8-4-3-5-9-19)11-13-24-14-16-25(17-15-24)21-10-6-7-12-22-21/h2-10,12H,1,11,13-18H2/b23-20+
InChIKeyDAYZTFAZYTUMGD-BSYVCWPDSA-N
XLogP3.20
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Esmirtazapine
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1-(2-Phenethyl)-4-(2-pyridyl)piperazine
CID 11000026
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
3-Nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine
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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
1-(3-Phenylpropyl)-4-pyridin-2-ylpiperazine
CID 667735
1-(3-Phenyl-cyclohex-3-enylmethyl)-4-pyridin-2-yl-piperazine
CID 9797733

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine?
The IUPAC name of (E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine (CID 11849684) is (E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine.
What is the SMILES notation for (E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine?
The canonical SMILES for (E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine is C=CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1.
What is the InChIKey of (E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine?
The InChIKey is DAYZTFAZYTUMGD-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H26N4O/c1-2-18-26-23-20(19-8-4-3-5-9-19)11-13-24-14-16-25(17-15-24)21-10-6-7-12-22-21/h2-10,12H,1,11,13-18H2/b23-20+.
What are the key properties of (E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine?
(E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine has a molecular weight of 350.47 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-N-prop-2-enoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine is sourced from PubChem (CID 11849684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).