but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline

C31H33N5O4 — CID 70532040

IUPACbut-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline
SMILESO=C(O)C=CC(=O)O.c1ccc(N(CCCN2CCN(c3cnc4ccccc4n3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H29N5.C4H4O4/c1-3-10-23(11-4-1)32(24-12-5-2-6-13-24)17-9-16-30-18-20-31(21-19-30)27-22-28-25-14-7-8-15-26(25)29-27;5-3(6)1-2-4(7)8/h1-8,10-15,22H,9,16-21H2;1-2H,(H,5,6)(H,7,8)
InChIKeyVARBOWJWPXCJMW-UHFFFAOYSA-N
MW539.64 g/mol
LogP4.69
Rot. Bonds9

About but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline

but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline (PubChem CID 70532040) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline.

Molecular Properties

Compound Namebut-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline
PubChem CID70532040
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Namebut-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline
SMILESO=C(O)C=CC(=O)O.c1ccc(N(CCCN2CCN(c3cnc4ccccc4n3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H29N5.C4H4O4/c1-3-10-23(11-4-1)32(24-12-5-2-6-13-24)17-9-16-30-18-20-31(21-19-30)27-22-28-25-14-7-8-15-26(25)29-27;5-3(6)1-2-4(7)8/h1-8,10-15,22H,9,16-21H2;1-2H,(H,5,6)(H,7,8)
InChIKeyVARBOWJWPXCJMW-UHFFFAOYSA-N
XLogP4.69
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline?
The IUPAC name of but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline (CID 70532040) is but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline.
What is the SMILES notation for but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline?
The canonical SMILES for but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline is O=C(O)C=CC(=O)O.c1ccc(N(CCCN2CCN(c3cnc4ccccc4n3)CC2)c2ccccc2)cc1.
What is the InChIKey of but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline?
The InChIKey is VARBOWJWPXCJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5.C4H4O4/c1-3-10-23(11-4-1)32(24-12-5-2-6-13-24)17-9-16-30-18-20-31(21-19-30)27-22-28-25-14-7-8-15-26(25)29-27;5-3(6)1-2-4(7)8/h1-8,10-15,22H,9,16-21H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline?
but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline has a molecular weight of 539.64 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline is sourced from PubChem (CID 70532040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).