2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide

C21H26ClN5O3 — CID 46227184

IUPAC2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide
SMILESO=C(NCCN1CCOCC1)C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H26ClN5O3/c22-16-1-2-17-18(15-16)23-4-3-19(17)26-7-9-27(10-8-26)21(29)20(28)24-5-6-25-11-13-30-14-12-25/h1-4,15H,5-14H2,(H,24,28)
InChIKeyPJHGHLAADFWDIH-UHFFFAOYSA-N
MW431.92 g/mol
LogP0.99
Rot. Bonds4

About 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide

2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide (PubChem CID 46227184) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide
PubChem CID46227184
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide
SMILESO=C(NCCN1CCOCC1)C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H26ClN5O3/c22-16-1-2-17-18(15-16)23-4-3-19(17)26-7-9-27(10-8-26)21(29)20(28)24-5-6-25-11-13-30-14-12-25/h1-4,15H,5-14H2,(H,24,28)
InChIKeyPJHGHLAADFWDIH-UHFFFAOYSA-N
XLogP0.99
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide?
The IUPAC name of 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide (CID 46227184) is 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide.
What is the SMILES notation for 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide?
The canonical SMILES for 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide is O=C(NCCN1CCOCC1)C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide?
The InChIKey is PJHGHLAADFWDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c22-16-1-2-17-18(15-16)23-4-3-19(17)26-7-9-27(10-8-26)21(29)20(28)24-5-6-25-11-13-30-14-12-25/h1-4,15H,5-14H2,(H,24,28).
What are the key properties of 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide?
2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide has a molecular weight of 431.92 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide is sourced from PubChem (CID 46227184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).