N-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide

C31H36N4O2 — CID 15990786

IUPACN-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
SMILESCCCCN(CCCNC(=O)c1cc(Nc2ccc(OC)cc2)nc2ccccc12)Cc1ccccc1
InChIInChI=1S/C31H36N4O2/c1-3-4-20-35(23-24-11-6-5-7-12-24)21-10-19-32-31(36)28-22-30(34-29-14-9-8-13-27(28)29)33-25-15-17-26(37-2)18-16-25/h5-9,11-18,22H,3-4,10,19-21,23H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyLPBPWOLNUROWGA-UHFFFAOYSA-N
MW496.66 g/mol
LogP6.41
Rot. Bonds13

About N-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide

N-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide (PubChem CID 15990786) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
PubChem CID15990786
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC NameN-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
SMILESCCCCN(CCCNC(=O)c1cc(Nc2ccc(OC)cc2)nc2ccccc12)Cc1ccccc1
InChIInChI=1S/C31H36N4O2/c1-3-4-20-35(23-24-11-6-5-7-12-24)21-10-19-32-31(36)28-22-30(34-29-14-9-8-13-27(28)29)33-25-15-17-26(37-2)18-16-25/h5-9,11-18,22H,3-4,10,19-21,23H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyLPBPWOLNUROWGA-UHFFFAOYSA-N
XLogP6.41
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide?
The IUPAC name of N-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide (CID 15990786) is N-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide is CCCCN(CCCNC(=O)c1cc(Nc2ccc(OC)cc2)nc2ccccc12)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide?
The InChIKey is LPBPWOLNUROWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-3-4-20-35(23-24-11-6-5-7-12-24)21-10-19-32-31(36)28-22-30(34-29-14-9-8-13-27(28)29)33-25-15-17-26(37-2)18-16-25/h5-9,11-18,22H,3-4,10,19-21,23H2,1-2H3,(H,32,36)(H,33,34).
What are the key properties of N-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide?
N-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 6.41, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(butyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide is sourced from PubChem (CID 15990786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).