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

C17H20N2O3 — CID 2428425

IUPAC[2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(C)nc2ccccc12
InChIInChI=1S/C17H20N2O3/c1-3-4-9-18-16(20)11-22-17(21)14-10-12(2)19-15-8-6-5-7-13(14)15/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,20)
InChIKeyNZYHESMHKMDPQN-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.62
Rot. Bonds6

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

[2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 2428425) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID2428425
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(C)nc2ccccc12
InChIInChI=1S/C17H20N2O3/c1-3-4-9-18-16(20)11-22-17(21)14-10-12(2)19-15-8-6-5-7-13(14)15/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,20)
InChIKeyNZYHESMHKMDPQN-UHFFFAOYSA-N
XLogP2.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dibucaine
CID 3025
Dibucaine Hydrochloride
CID 521951
Neocinchophen
CID 68089
SB 218795
CID 6604858
Methyl 2-phenyl-4-quinolinecarboxylate
CID 609693
(1-Butylpiperidin-4-yl)methyl 2-cyclopropylquinoline-4-carboxylate
CID 145988201
[2-(4-Ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2084031
[2-(Ethylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2089511
2-methyl-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 2105531
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] quinoline-2-carboxylate
CID 2347318
[2-(N-methylanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2417563
[2-Oxo-2-(propan-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2427239

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 2428425) is [2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate is CCCCNC(=O)COC(=O)c1cc(C)nc2ccccc12.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is NZYHESMHKMDPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-4-9-18-16(20)11-22-17(21)14-10-12(2)19-15-8-6-5-7-13(14)15/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,20).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2428425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).