N-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide

C34H34N4O — CID 5072972

IUPACN-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide
SMILESCCCCN(CCCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1
InChIInChI=1S/C34H34N4O/c1-2-3-23-38(29-18-11-6-12-19-29)24-13-22-35-34(39)28-20-21-30-31(25-28)37-33(27-16-9-5-10-17-27)32(36-30)26-14-7-4-8-15-26/h4-12,14-21,25H,2-3,13,22-24H2,1H3,(H,35,39)
InChIKeyPJHVGNXZGGZRRR-UHFFFAOYSA-N
MW514.67 g/mol
LogP7.39
Rot. Bonds11

About N-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide

N-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide (PubChem CID 5072972) has the molecular formula C34H34N4O and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide
PubChem CID5072972
Molecular FormulaC34H34N4O
Molecular Weight514.67 g/mol
Exact Mass514.27
IUPAC NameN-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide
SMILESCCCCN(CCCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1
InChIInChI=1S/C34H34N4O/c1-2-3-23-38(29-18-11-6-12-19-29)24-13-22-35-34(39)28-20-21-30-31(25-28)37-33(27-16-9-5-10-17-27)32(36-30)26-14-7-4-8-15-26/h4-12,14-21,25H,2-3,13,22-24H2,1H3,(H,35,39)
InChIKeyPJHVGNXZGGZRRR-UHFFFAOYSA-N
XLogP7.39
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-2,3-diphenylquinoxaline-6-carboxamide?
The IUPAC name of N-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide (CID 5072972) is N-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide?
The canonical SMILES for N-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide is CCCCN(CCCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1.
What is the InChIKey of N-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide?
The InChIKey is PJHVGNXZGGZRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O/c1-2-3-23-38(29-18-11-6-12-19-29)24-13-22-35-34(39)28-20-21-30-31(25-28)37-33(27-16-9-5-10-17-27)32(36-30)26-14-7-4-8-15-26/h4-12,14-21,25H,2-3,13,22-24H2,1H3,(H,35,39).
What are the key properties of N-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide?
N-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-butylanilino)propyl]-2,3-diphenylquinoxaline-6-carboxamide is sourced from PubChem (CID 5072972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).