1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

C23H25N5O2 — CID 44533452

IUPAC1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)cc1
InChIInChI=1S/C23H25N5O2/c1-16(29)17-3-5-18(6-4-17)25-23(30)26-19-7-8-21-20(15-19)22(9-10-24-21)28-13-11-27(2)12-14-28/h3-10,15H,11-14H2,1-2H3,(H2,25,26,30)
InChIKeyNGFAPVXCHHCTKK-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.83
Rot. Bonds4

About 1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (PubChem CID 44533452) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
PubChem CID44533452
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)cc1
InChIInChI=1S/C23H25N5O2/c1-16(29)17-3-5-18(6-4-17)25-23(30)26-19-7-8-21-20(15-19)22(9-10-24-21)28-13-11-27(2)12-14-28/h3-10,15H,11-14H2,1-2H3,(H2,25,26,30)
InChIKeyNGFAPVXCHHCTKK-UHFFFAOYSA-N
XLogP3.83
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (CID 44533452) is 1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is CC(=O)c1ccc(NC(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The InChIKey is NGFAPVXCHHCTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-16(29)17-3-5-18(6-4-17)25-23(30)26-19-7-8-21-20(15-19)22(9-10-24-21)28-13-11-27(2)12-14-28/h3-10,15H,11-14H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea has a molecular weight of 403.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is sourced from PubChem (CID 44533452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).