(E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine

C25H27N3O — CID 6862797

IUPAC(E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine
SMILESCOc1ccccc1/C=C/C=N/N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H27N3O/c1-29-25-14-5-3-9-22(25)12-7-15-26-28-18-16-27(17-19-28)20-23-11-6-10-21-8-2-4-13-24(21)23/h2-15H,16-20H2,1H3/b12-7+,26-15+
InChIKeyYDFGHELXEJKWAC-QTVPBASASA-N
MW385.51 g/mol
LogP4.67
Rot. Bonds6

About (E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine

(E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine (PubChem CID 6862797) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is (E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine
PubChem CID6862797
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name(E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine
SMILESCOc1ccccc1/C=C/C=N/N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H27N3O/c1-29-25-14-5-3-9-22(25)12-7-15-26-28-18-16-27(17-19-28)20-23-11-6-10-21-8-2-4-13-24(21)23/h2-15H,16-20H2,1H3/b12-7+,26-15+
InChIKeyYDFGHELXEJKWAC-QTVPBASASA-N
XLogP4.67
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of (E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine?
The IUPAC name of (E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine (CID 6862797) is (E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine.
What is the SMILES notation for (E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine?
The canonical SMILES for (E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine is COc1ccccc1/C=C/C=N/N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of (E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine?
The InChIKey is YDFGHELXEJKWAC-QTVPBASASA-N. The full InChI is InChI=1S/C25H27N3O/c1-29-25-14-5-3-9-22(25)12-7-15-26-28-18-16-27(17-19-28)20-23-11-6-10-21-8-2-4-13-24(21)23/h2-15H,16-20H2,1H3/b12-7+,26-15+.
What are the key properties of (E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine?
(E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine has a molecular weight of 385.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-3-(2-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-imine is sourced from PubChem (CID 6862797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).