2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide

C25H31N5O2 — CID 3242100

IUPAC2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCCN3CCN(C)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C25H31N5O2/c1-29-14-16-30(17-15-29)13-5-12-26-25(31)22-18-24(28-23-7-4-3-6-21(22)23)27-19-8-10-20(32-2)11-9-19/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyCBTGAQFHGQPACJ-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.35
Rot. Bonds8

About 2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide

2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide (PubChem CID 3242100) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide
PubChem CID3242100
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCCN3CCN(C)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C25H31N5O2/c1-29-14-16-30(17-15-29)13-5-12-26-25(31)22-18-24(28-23-7-4-3-6-21(22)23)27-19-8-10-20(32-2)11-9-19/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyCBTGAQFHGQPACJ-UHFFFAOYSA-N
XLogP3.35
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide (CID 3242100) is 2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide is COc1ccc(Nc2cc(C(=O)NCCCN3CCN(C)CC3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide?
The InChIKey is CBTGAQFHGQPACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-29-14-16-30(17-15-29)13-5-12-26-25(31)22-18-24(28-23-7-4-3-6-21(22)23)27-19-8-10-20(32-2)11-9-19/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,26,31)(H,27,28).
What are the key properties of 2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide?
2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide is sourced from PubChem (CID 3242100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).