[2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate

C34H32N4O3 — CID 69415062

IUPAC[2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate
SMILESCC(CNc1ccc(-c2cccc(CN(C)C(=O)c3ccc4nccnc4c3)c2)cc1)COC(=O)c1ccccc1
InChIInChI=1S/C34H32N4O3/c1-24(23-41-34(40)27-8-4-3-5-9-27)21-37-30-14-11-26(12-15-30)28-10-6-7-25(19-28)22-38(2)33(39)29-13-16-31-32(20-29)36-18-17-35-31/h3-20,24,37H,21-23H2,1-2H3
InChIKeyXJKSLJCUGCKDQM-UHFFFAOYSA-N
MW544.66 g/mol
LogP6.47
Rot. Bonds10

About [2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate

[2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate (PubChem CID 69415062) has the molecular formula C34H32N4O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is [2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate.

Molecular Properties

Compound Name[2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate
PubChem CID69415062
Molecular FormulaC34H32N4O3
Molecular Weight544.66 g/mol
Exact Mass544.25
IUPAC Name[2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate
SMILESCC(CNc1ccc(-c2cccc(CN(C)C(=O)c3ccc4nccnc4c3)c2)cc1)COC(=O)c1ccccc1
InChIInChI=1S/C34H32N4O3/c1-24(23-41-34(40)27-8-4-3-5-9-27)21-37-30-14-11-26(12-15-30)28-10-6-7-25(19-28)22-38(2)33(39)29-13-16-31-32(20-29)36-18-17-35-31/h3-20,24,37H,21-23H2,1-2H3
InChIKeyXJKSLJCUGCKDQM-UHFFFAOYSA-N
XLogP6.47
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate?
The IUPAC name of [2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate (CID 69415062) is [2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate.
What is the SMILES notation for [2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate?
The canonical SMILES for [2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate is CC(CNc1ccc(-c2cccc(CN(C)C(=O)c3ccc4nccnc4c3)c2)cc1)COC(=O)c1ccccc1.
What is the InChIKey of [2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate?
The InChIKey is XJKSLJCUGCKDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O3/c1-24(23-41-34(40)27-8-4-3-5-9-27)21-37-30-14-11-26(12-15-30)28-10-6-7-25(19-28)22-38(2)33(39)29-13-16-31-32(20-29)36-18-17-35-31/h3-20,24,37H,21-23H2,1-2H3.
What are the key properties of [2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate?
[2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate has a molecular weight of 544.66 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[4-[3-[[methyl(quinoxaline-6-carbonyl)amino]methyl]phenyl]anilino]propyl] benzoate is sourced from PubChem (CID 69415062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).