N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide

C29H32N4O3 — CID 3398749

IUPACN-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C29H32N4O3/c1-33(20-21-10-5-4-6-11-21)17-9-16-30-29(34)24-19-28(31-25-13-8-7-12-23(24)25)32-26-15-14-22(35-2)18-27(26)36-3/h4-8,10-15,18-19H,9,16-17,20H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyRYRIIKVRGBLIKP-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.25
Rot. Bonds11

About N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide (PubChem CID 3398749) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide
PubChem CID3398749
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C29H32N4O3/c1-33(20-21-10-5-4-6-11-21)17-9-16-30-29(34)24-19-28(31-25-13-8-7-12-23(24)25)32-26-15-14-22(35-2)18-27(26)36-3/h4-8,10-15,18-19H,9,16-17,20H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyRYRIIKVRGBLIKP-UHFFFAOYSA-N
XLogP5.25
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide (CID 3398749) is N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide is COc1ccc(Nc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)c(OC)c1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide?
The InChIKey is RYRIIKVRGBLIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-33(20-21-10-5-4-6-11-21)17-9-16-30-29(34)24-19-28(31-25-13-8-7-12-23(24)25)32-26-15-14-22(35-2)18-27(26)36-3/h4-8,10-15,18-19H,9,16-17,20H2,1-3H3,(H,30,34)(H,31,32).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide is sourced from PubChem (CID 3398749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).