2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide

C25H28Cl2N4O2 — CID 22421749

IUPAC2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=O)C(C)Oc4ccc(Cl)cc4Cl)ccc3n2)CC1
InChIInChI=1S/C25H28Cl2N4O2/c1-4-30-9-11-31(12-10-30)24-13-16(2)20-15-19(6-7-22(20)29-24)28-25(32)17(3)33-23-8-5-18(26)14-21(23)27/h5-8,13-15,17H,4,9-12H2,1-3H3,(H,28,32)
InChIKeyWACZZEOIDRYYDD-UHFFFAOYSA-N
MW487.43 g/mol
LogP5.40
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide

2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide (PubChem CID 22421749) has the molecular formula C25H28Cl2N4O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide
PubChem CID22421749
Molecular FormulaC25H28Cl2N4O2
Molecular Weight487.43 g/mol
Exact Mass486.16
IUPAC Name2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=O)C(C)Oc4ccc(Cl)cc4Cl)ccc3n2)CC1
InChIInChI=1S/C25H28Cl2N4O2/c1-4-30-9-11-31(12-10-30)24-13-16(2)20-15-19(6-7-22(20)29-24)28-25(32)17(3)33-23-8-5-18(26)14-21(23)27/h5-8,13-15,17H,4,9-12H2,1-3H3,(H,28,32)
InChIKeyWACZZEOIDRYYDD-UHFFFAOYSA-N
XLogP5.40
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide (CID 22421749) is 2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide is CCN1CCN(c2cc(C)c3cc(NC(=O)C(C)Oc4ccc(Cl)cc4Cl)ccc3n2)CC1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide?
The InChIKey is WACZZEOIDRYYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O2/c1-4-30-9-11-31(12-10-30)24-13-16(2)20-15-19(6-7-22(20)29-24)28-25(32)17(3)33-23-8-5-18(26)14-21(23)27/h5-8,13-15,17H,4,9-12H2,1-3H3,(H,28,32).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide?
2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide has a molecular weight of 487.43 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide is sourced from PubChem (CID 22421749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).