[2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate

C20H18N2O3 — CID 2100063

IUPAC[2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C20H18N2O3/c1-14-11-17(16-9-5-6-10-18(16)22-14)20(24)25-13-19(23)21-12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,21,23)
InChIKeyKSSOKVCNROMWNU-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.02
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 2100063) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID2100063
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C20H18N2O3/c1-14-11-17(16-9-5-6-10-18(16)22-14)20(24)25-13-19(23)21-12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,21,23)
InChIKeyKSSOKVCNROMWNU-UHFFFAOYSA-N
XLogP3.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 2100063) is [2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)NCc2ccccc2)c2ccccc2n1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is KSSOKVCNROMWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-14-11-17(16-9-5-6-10-18(16)22-14)20(24)25-13-19(23)21-12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,21,23).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2100063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).