[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate

C22H22N2O3 — CID 2630730

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C22H22N2O3/c1-16(2)24(14-17-8-4-3-5-9-17)21(25)15-27-22(26)20-13-12-18-10-6-7-11-19(18)23-20/h3-13,16H,14-15H2,1-2H3
InChIKeyVQHNVYBDENMHQD-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.83
Rot. Bonds6

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 2630730) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID2630730
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C22H22N2O3/c1-16(2)24(14-17-8-4-3-5-9-17)21(25)15-27-22(26)20-13-12-18-10-6-7-11-19(18)23-20/h3-13,16H,14-15H2,1-2H3
InChIKeyVQHNVYBDENMHQD-UHFFFAOYSA-N
XLogP3.83
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2352915
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] quinoline-2-carboxylate
CID 7486432
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate
CID 16540465
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46671041
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203691
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557103
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785504
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606608
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511443
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7277099
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693511
[2-oxo-2-(pentan-3-ylamino)ethyl] quinoline-2-carboxylate
CID 2693091

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate (CID 2630730) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2ccccc2n1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is VQHNVYBDENMHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-16(2)24(14-17-8-4-3-5-9-17)21(25)15-27-22(26)20-13-12-18-10-6-7-11-19(18)23-20/h3-13,16H,14-15H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 2630730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).