(E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine

C18H27N3O — CID 18993385

IUPAC(E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine
SMILESCC(/C=C/c1ccccc1)=N\OCCCN1CCN(C)CC1
InChIInChI=1S/C18H27N3O/c1-17(9-10-18-7-4-3-5-8-18)19-22-16-6-11-21-14-12-20(2)13-15-21/h3-5,7-10H,6,11-16H2,1-2H3/b10-9+,19-17+
InChIKeyYNAIMODBVROJNR-QOQXLPRBSA-N
MW301.43 g/mol
LogP2.73
Rot. Bonds7

About (E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine

(E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine (PubChem CID 18993385) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine.

Molecular Properties

Compound Name(E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine
PubChem CID18993385
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine
SMILESCC(/C=C/c1ccccc1)=N\OCCCN1CCN(C)CC1
InChIInChI=1S/C18H27N3O/c1-17(9-10-18-7-4-3-5-8-18)19-22-16-6-11-21-14-12-20(2)13-15-21/h3-5,7-10H,6,11-16H2,1-2H3/b10-9+,19-17+
InChIKeyYNAIMODBVROJNR-QOQXLPRBSA-N
XLogP2.73
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 13136658
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CID 18993327
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CID 123154217
CID 123154217
CID 141567227
CID 141567227
CID 144923107
CID 144923107
CID 173334124
CID 173334124
CID 173334127
CID 173334127
CID 173334168
CID 173334168
CID 173334170
CID 173334170
CID 173416021
CID 173416021
CID 129739331
CID 129739331

Frequently Asked Questions

What is the IUPAC name of (E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine?
The IUPAC name of (E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine (CID 18993385) is (E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine.
What is the SMILES notation for (E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine?
The canonical SMILES for (E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine is CC(/C=C/c1ccccc1)=N\OCCCN1CCN(C)CC1.
What is the InChIKey of (E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine?
The InChIKey is YNAIMODBVROJNR-QOQXLPRBSA-N. The full InChI is InChI=1S/C18H27N3O/c1-17(9-10-18-7-4-3-5-8-18)19-22-16-6-11-21-14-12-20(2)13-15-21/h3-5,7-10H,6,11-16H2,1-2H3/b10-9+,19-17+.
What are the key properties of (E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine?
(E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine has a molecular weight of 301.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine is sourced from PubChem (CID 18993385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).