ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate

C16H20N2O3 — CID 652591

IUPACethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate
SMILESCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-3-5-10-17-14-11-8-6-7-9-12(11)18-15(19)13(14)16(20)21-4-2/h6-9H,3-5,10H2,1-2H3,(H2,17,18,19)
InChIKeyALJMFHBKIVRQEP-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.92
Rot. Bonds6

About ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate

ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 652591) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate
PubChem CID652591
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate
SMILESCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-3-5-10-17-14-11-8-6-7-9-12(11)18-15(19)13(14)16(20)21-4-2/h6-9H,3-5,10H2,1-2H3,(H2,17,18,19)
InChIKeyALJMFHBKIVRQEP-UHFFFAOYSA-N
XLogP2.92
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate (CID 652591) is ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate is CCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12.
What is the InChIKey of ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is ALJMFHBKIVRQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-5-10-17-14-11-8-6-7-9-12(11)18-15(19)13(14)16(20)21-4-2/h6-9H,3-5,10H2,1-2H3,(H2,17,18,19).
What are the key properties of ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate?
ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(butylamino)-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 652591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).