[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C21H20ClN3O4 — CID 2382415

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCn1cc(C(=O)OCC(=O)NCc2ccccc2Cl)c(=O)c2ccc(C)nc21
InChIInChI=1S/C21H20ClN3O4/c1-3-25-11-16(19(27)15-9-8-13(2)24-20(15)25)21(28)29-12-18(26)23-10-14-6-4-5-7-17(14)22/h4-9,11H,3,10,12H2,1-2H3,(H,23,26)
InChIKeyDTIPRBAWJDWIOD-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.85
Rot. Bonds6

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 2382415) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID2382415
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCn1cc(C(=O)OCC(=O)NCc2ccccc2Cl)c(=O)c2ccc(C)nc21
InChIInChI=1S/C21H20ClN3O4/c1-3-25-11-16(19(27)15-9-8-13(2)24-20(15)25)21(28)29-12-18(26)23-10-14-6-4-5-7-17(14)22/h4-9,11H,3,10,12H2,1-2H3,(H,23,26)
InChIKeyDTIPRBAWJDWIOD-UHFFFAOYSA-N
XLogP2.85
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 2382415) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCn1cc(C(=O)OCC(=O)NCc2ccccc2Cl)c(=O)c2ccc(C)nc21.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is DTIPRBAWJDWIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-3-25-11-16(19(27)15-9-8-13(2)24-20(15)25)21(28)29-12-18(26)23-10-14-6-4-5-7-17(14)22/h4-9,11H,3,10,12H2,1-2H3,(H,23,26).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 413.86 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 2382415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).