ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate

C20H24N2O3 — CID 731043

IUPACethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
SMILESC=CCN(CC=C)Cc1c(C)[nH]c2ccc(C(=O)OCC)cc2c1=O
InChIInChI=1S/C20H24N2O3/c1-5-10-22(11-6-2)13-17-14(4)21-18-9-8-15(20(24)25-7-3)12-16(18)19(17)23/h5-6,8-9,12H,1-2,7,10-11,13H2,3-4H3,(H,21,23)
InChIKeyBVTLMIKXUVJDSX-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.19
Rot. Bonds8

About ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate

ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate (PubChem CID 731043) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
PubChem CID731043
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Nameethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
SMILESC=CCN(CC=C)Cc1c(C)[nH]c2ccc(C(=O)OCC)cc2c1=O
InChIInChI=1S/C20H24N2O3/c1-5-10-22(11-6-2)13-17-14(4)21-18-9-8-15(20(24)25-7-3)12-16(18)19(17)23/h5-6,8-9,12H,1-2,7,10-11,13H2,3-4H3,(H,21,23)
InChIKeyBVTLMIKXUVJDSX-UHFFFAOYSA-N
XLogP3.19
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate?
The IUPAC name of ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate (CID 731043) is ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate is C=CCN(CC=C)Cc1c(C)[nH]c2ccc(C(=O)OCC)cc2c1=O.
What is the InChIKey of ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate?
The InChIKey is BVTLMIKXUVJDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-5-10-22(11-6-2)13-17-14(4)21-18-9-8-15(20(24)25-7-3)12-16(18)19(17)23/h5-6,8-9,12H,1-2,7,10-11,13H2,3-4H3,(H,21,23).
What are the key properties of ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate?
ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[bis(prop-2-enyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate is sourced from PubChem (CID 731043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).