3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide

C28H28N4O — CID 91995965

IUPAC3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cc(-c3cnc4ccccc4c3)ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C28H28N4O/c1-20-6-5-8-23(16-20)28(33)30-26-18-21(10-11-27(26)32-14-12-31(2)13-15-32)24-17-22-7-3-4-9-25(22)29-19-24/h3-11,16-19H,12-15H2,1-2H3,(H,30,33)
InChIKeySGTMEYAZQRHDJV-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.21
Rot. Bonds4

About 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide

3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide (PubChem CID 91995965) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide
PubChem CID91995965
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cc(-c3cnc4ccccc4c3)ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C28H28N4O/c1-20-6-5-8-23(16-20)28(33)30-26-18-21(10-11-27(26)32-14-12-31(2)13-15-32)24-17-22-7-3-4-9-25(22)29-19-24/h3-11,16-19H,12-15H2,1-2H3,(H,30,33)
InChIKeySGTMEYAZQRHDJV-UHFFFAOYSA-N
XLogP5.21
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide?
The IUPAC name of 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide (CID 91995965) is 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide is Cc1cccc(C(=O)Nc2cc(-c3cnc4ccccc4c3)ccc2N2CCN(C)CC2)c1.
What is the InChIKey of 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide?
The InChIKey is SGTMEYAZQRHDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-20-6-5-8-23(16-20)28(33)30-26-18-21(10-11-27(26)32-14-12-31(2)13-15-32)24-17-22-7-3-4-9-25(22)29-19-24/h3-11,16-19H,12-15H2,1-2H3,(H,30,33).
What are the key properties of 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide?
3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide has a molecular weight of 436.56 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]benzamide is sourced from PubChem (CID 91995965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).