(E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine

C21H25N3O — CID 5343016

IUPAC(E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine
SMILESCOc1ccccc1/C=C/C=N/N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25N3O/c1-25-21-12-6-5-10-20(21)11-7-13-22-24-16-14-23(15-17-24)18-19-8-3-2-4-9-19/h2-13H,14-18H2,1H3/b11-7+,22-13+
InChIKeySXOUUKQWOKMHEP-AIDHTSIMSA-N
MW335.45 g/mol
LogP3.51
Rot. Bonds6

About (E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine

(E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine (PubChem CID 5343016) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine
PubChem CID5343016
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine
SMILESCOc1ccccc1/C=C/C=N/N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25N3O/c1-25-21-12-6-5-10-20(21)11-7-13-22-24-16-14-23(15-17-24)18-19-8-3-2-4-9-19/h2-13H,14-18H2,1H3/b11-7+,22-13+
InChIKeySXOUUKQWOKMHEP-AIDHTSIMSA-N
XLogP3.51
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_ene_A(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-(2-Chloro-benzyl)-piperazin-1-YL)-(2-methoxy-benzylidene)-amine
CID 5343107
1-(3-Methoxybenzyl)-4-(3-phenylpropyl)piperazine
CID 751070
1-Benzyl-4-(4-methoxybenzyl)piperazine
CID 762919
2-(4-Benzyl-1-piperazinyl)N'-(3-(2-methoxyphenyl)-2-propenylidene)acetohydrazide
CID 9633594
1-Benzyl-4-(3-methoxybenzyl)piperazine
CID 763622
1-(4-Methoxybenzyl)-4-(3-phenylpropyl)piperazine
CID 1530021
1-[(2-Methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
CID 10913695
N-benzyl-N-ethyl-3-(2-methoxyphenyl)-2-propen-1-amine
CID 783682
N-benzyl-N-butyl-3-(2-methoxyphenyl)-2-propen-1-amine
CID 5721711
N-[4-(benzyloxy)benzylidene]-4-methyl-1-piperazinamine
CID 6873986
4-benzyl-N-(4-ethoxybenzylidene)-1-piperazinamine
CID 5342850
N-[3-(2-methoxyphenyl)-2-propen-1-ylidene]-4-(1-naphthylmethyl)-1-piperazinamine
CID 6862797

Frequently Asked Questions

What is the IUPAC name of (E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine?
The IUPAC name of (E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine (CID 5343016) is (E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine.
What is the SMILES notation for (E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine?
The canonical SMILES for (E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine is COc1ccccc1/C=C/C=N/N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine?
The InChIKey is SXOUUKQWOKMHEP-AIDHTSIMSA-N. The full InChI is InChI=1S/C21H25N3O/c1-25-21-12-6-5-10-20(21)11-7-13-22-24-16-14-23(15-17-24)18-19-8-3-2-4-9-19/h2-13H,14-18H2,1H3/b11-7+,22-13+.
What are the key properties of (E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine?
(E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine has a molecular weight of 335.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine is sourced from PubChem (CID 5343016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).