N-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide

C30H34N4O2 — CID 15990961

IUPACN-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
SMILESCCCCN(CCCNC(=O)c1cc(Nc2ccccc2OC)nc2ccccc12)c1ccccc1
InChIInChI=1S/C30H34N4O2/c1-3-4-20-34(23-13-6-5-7-14-23)21-12-19-31-30(35)25-22-29(32-26-16-9-8-15-24(25)26)33-27-17-10-11-18-28(27)36-2/h5-11,13-18,22H,3-4,12,19-21H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyXVJDZVOAQMMHFA-UHFFFAOYSA-N
MW482.63 g/mol
LogP6.41
Rot. Bonds12

About N-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide

N-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide (PubChem CID 15990961) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
PubChem CID15990961
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC NameN-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
SMILESCCCCN(CCCNC(=O)c1cc(Nc2ccccc2OC)nc2ccccc12)c1ccccc1
InChIInChI=1S/C30H34N4O2/c1-3-4-20-34(23-13-6-5-7-14-23)21-12-19-31-30(35)25-22-29(32-26-16-9-8-15-24(25)26)33-27-17-10-11-18-28(27)36-2/h5-11,13-18,22H,3-4,12,19-21H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyXVJDZVOAQMMHFA-UHFFFAOYSA-N
XLogP6.41
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
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-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide?
The IUPAC name of N-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide (CID 15990961) is N-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide is CCCCN(CCCNC(=O)c1cc(Nc2ccccc2OC)nc2ccccc12)c1ccccc1.
What is the InChIKey of N-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide?
The InChIKey is XVJDZVOAQMMHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-3-4-20-34(23-13-6-5-7-14-23)21-12-19-31-30(35)25-22-29(32-26-16-9-8-15-24(25)26)33-27-17-10-11-18-28(27)36-2/h5-11,13-18,22H,3-4,12,19-21H2,1-2H3,(H,31,35)(H,32,33).
What are the key properties of N-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide?
N-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-butylanilino)propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide is sourced from PubChem (CID 15990961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).