4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

C26H27N5O2 — CID 121273692

IUPAC4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCN(C)CCCNc1cc(Oc2ccc(C(=O)Nc3ccccn3)cc2)c2ccccc2n1
InChIInChI=1S/C26H27N5O2/c1-31(2)17-7-16-28-25-18-23(21-8-3-4-9-22(21)29-25)33-20-13-11-19(12-14-20)26(32)30-24-10-5-6-15-27-24/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,28,29)(H,27,30,32)
InChIKeyJDNMSLGDFIWZKW-UHFFFAOYSA-N
MW441.54 g/mol
LogP5.04
Rot. Bonds9

About 4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 121273692) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
PubChem CID121273692
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCN(C)CCCNc1cc(Oc2ccc(C(=O)Nc3ccccn3)cc2)c2ccccc2n1
InChIInChI=1S/C26H27N5O2/c1-31(2)17-7-16-28-25-18-23(21-8-3-4-9-22(21)29-25)33-20-13-11-19(12-14-20)26(32)30-24-10-5-6-15-27-24/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,28,29)(H,27,30,32)
InChIKeyJDNMSLGDFIWZKW-UHFFFAOYSA-N
XLogP5.04
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.04
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 4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 121273692) is 4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is CN(C)CCCNc1cc(Oc2ccc(C(=O)Nc3ccccn3)cc2)c2ccccc2n1.
What is the InChIKey of 4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The InChIKey is JDNMSLGDFIWZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-31(2)17-7-16-28-25-18-23(21-8-3-4-9-22(21)29-25)33-20-13-11-19(12-14-20)26(32)30-24-10-5-6-15-27-24/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,28,29)(H,27,30,32).
What are the key properties of 4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 441.54 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(dimethylamino)propylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121273692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).