5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide

C24H27ClN4O4 — CID 130218182

IUPAC5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide
SMILESCCN(C(=O)c1c(OCC(=O)NCCNC)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIInChI=1S/C24H27ClN4O4/c1-4-29(16-9-6-5-7-10-16)24(32)21-22(33-15-19(30)27-14-13-26-2)20-17(25)11-8-12-18(20)28(3)23(21)31/h5-12,26H,4,13-15H2,1-3H3,(H,27,30)
InChIKeyINTPTLPJZYBQAN-UHFFFAOYSA-N
MW470.96 g/mol
LogP2.57
Rot. Bonds9

About 5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide

5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide (PubChem CID 130218182) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide
PubChem CID130218182
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide
SMILESCCN(C(=O)c1c(OCC(=O)NCCNC)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIInChI=1S/C24H27ClN4O4/c1-4-29(16-9-6-5-7-10-16)24(32)21-22(33-15-19(30)27-14-13-26-2)20-17(25)11-8-12-18(20)28(3)23(21)31/h5-12,26H,4,13-15H2,1-3H3,(H,27,30)
InChIKeyINTPTLPJZYBQAN-UHFFFAOYSA-N
XLogP2.57
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 52.57
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 5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide?
The IUPAC name of 5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide (CID 130218182) is 5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide.
What is the SMILES notation for 5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide?
The canonical SMILES for 5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide is CCN(C(=O)c1c(OCC(=O)NCCNC)c2c(Cl)cccc2n(C)c1=O)c1ccccc1.
What is the InChIKey of 5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide?
The InChIKey is INTPTLPJZYBQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-4-29(16-9-6-5-7-10-16)24(32)21-22(33-15-19(30)27-14-13-26-2)20-17(25)11-8-12-18(20)28(3)23(21)31/h5-12,26H,4,13-15H2,1-3H3,(H,27,30).
What are the key properties of 5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide?
5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide has a molecular weight of 470.96 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide is sourced from PubChem (CID 130218182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).