3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine

C34H45N5O6 — CID 174005546

IUPAC3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine
SMILESC/N=C/C(=CN)c1cnc2ccc(N(CCCOC3CCCCO3)c3cc(OC)cc(OCCOC4CCCCO4)c3)cc2n1
InChIInChI=1S/C34H45N5O6/c1-36-23-25(22-35)32-24-37-30-11-10-26(20-31(30)38-32)39(12-7-15-44-33-8-3-5-13-42-33)27-18-28(40-2)21-29(19-27)41-16-17-45-34-9-4-6-14-43-34/h10-11,18-24,33-34H,3-9,12-17,35H2,1-2H3/b25-22?,36-23+
InChIKeyXHGVLEDVOKJVQY-ZOILCZQSSA-N
MW619.76 g/mol
LogP5.63
Rot. Bonds15

About 3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine

3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine (PubChem CID 174005546) has the molecular formula C34H45N5O6 and a molecular weight of 619.76 g/mol. Its IUPAC name is 3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine.

Molecular Properties

Compound Name3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine
PubChem CID174005546
Molecular FormulaC34H45N5O6
Molecular Weight619.76 g/mol
Exact Mass619.34
IUPAC Name3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine
SMILESC/N=C/C(=CN)c1cnc2ccc(N(CCCOC3CCCCO3)c3cc(OC)cc(OCCOC4CCCCO4)c3)cc2n1
InChIInChI=1S/C34H45N5O6/c1-36-23-25(22-35)32-24-37-30-11-10-26(20-31(30)38-32)39(12-7-15-44-33-8-3-5-13-42-33)27-18-28(40-2)21-29(19-27)41-16-17-45-34-9-4-6-14-43-34/h10-11,18-24,33-34H,3-9,12-17,35H2,1-2H3/b25-22?,36-23+
InChIKeyXHGVLEDVOKJVQY-ZOILCZQSSA-N
XLogP5.63
TPSA122.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine?
The IUPAC name of 3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine (CID 174005546) is 3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine.
What is the SMILES notation for 3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine?
The canonical SMILES for 3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine is C/N=C/C(=CN)c1cnc2ccc(N(CCCOC3CCCCO3)c3cc(OC)cc(OCCOC4CCCCO4)c3)cc2n1.
What is the InChIKey of 3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine?
The InChIKey is XHGVLEDVOKJVQY-ZOILCZQSSA-N. The full InChI is InChI=1S/C34H45N5O6/c1-36-23-25(22-35)32-24-37-30-11-10-26(20-31(30)38-32)39(12-7-15-44-33-8-3-5-13-42-33)27-18-28(40-2)21-29(19-27)41-16-17-45-34-9-4-6-14-43-34/h10-11,18-24,33-34H,3-9,12-17,35H2,1-2H3/b25-22?,36-23+.
What are the key properties of 3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine?
3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine has a molecular weight of 619.76 g/mol, XLogP of 5.63, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine is sourced from PubChem (CID 174005546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).