2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide

C28H30N4O3 — CID 4078661

IUPAC2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCCN(C)c3ccccc3)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C28H30N4O3/c1-32(20-10-5-4-6-11-20)17-9-16-29-28(33)23-19-27(30-24-13-8-7-12-22(23)24)31-25-15-14-21(34-2)18-26(25)35-3/h4-8,10-15,18-19H,9,16-17H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyNXKNMHXCPAKIRP-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.25
Rot. Bonds10

About 2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide

2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide (PubChem CID 4078661) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide
PubChem CID4078661
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCCN(C)c3ccccc3)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C28H30N4O3/c1-32(20-10-5-4-6-11-20)17-9-16-29-28(33)23-19-27(30-24-13-8-7-12-22(23)24)31-25-15-14-21(34-2)18-26(25)35-3/h4-8,10-15,18-19H,9,16-17H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyNXKNMHXCPAKIRP-UHFFFAOYSA-N
XLogP5.25
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
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 2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide?
The IUPAC name of 2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide (CID 4078661) is 2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide is COc1ccc(Nc2cc(C(=O)NCCCN(C)c3ccccc3)c3ccccc3n2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide?
The InChIKey is NXKNMHXCPAKIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-32(20-10-5-4-6-11-20)17-9-16-29-28(33)23-19-27(30-24-13-8-7-12-22(23)24)31-25-15-14-21(34-2)18-26(25)35-3/h4-8,10-15,18-19H,9,16-17H2,1-3H3,(H,29,33)(H,30,31).
What are the key properties of 2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide?
2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyanilino)-N-[3-(N-methylanilino)propyl]quinoline-4-carboxamide is sourced from PubChem (CID 4078661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).