3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide

C17H21ClN2O2 — CID 137259410

IUPAC3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide
SMILESCCC1=C(C)C2C=C/C(=N\C(=O)C(C)(C)CCl)C=C2NC1=O
InChIInChI=1S/C17H21ClN2O2/c1-5-12-10(2)13-7-6-11(8-14(13)20-15(12)21)19-16(22)17(3,4)9-18/h6-8,13H,5,9H2,1-4H3,(H,20,21)/b19-11+
InChIKeyMDUJULYADNGWJU-YBFXNURJSA-N
MW320.82 g/mol
LogP3.15
Rot. Bonds3

About 3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide

3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide (PubChem CID 137259410) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide
PubChem CID137259410
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide
SMILESCCC1=C(C)C2C=C/C(=N\C(=O)C(C)(C)CCl)C=C2NC1=O
InChIInChI=1S/C17H21ClN2O2/c1-5-12-10(2)13-7-6-11(8-14(13)20-15(12)21)19-16(22)17(3,4)9-18/h6-8,13H,5,9H2,1-4H3,(H,20,21)/b19-11+
InChIKeyMDUJULYADNGWJU-YBFXNURJSA-N
XLogP3.15
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide (CID 137259410) is 3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide is CCC1=C(C)C2C=C/C(=N\C(=O)C(C)(C)CCl)C=C2NC1=O.
What is the InChIKey of 3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide?
The InChIKey is MDUJULYADNGWJU-YBFXNURJSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-5-12-10(2)13-7-6-11(8-14(13)20-15(12)21)19-16(22)17(3,4)9-18/h6-8,13H,5,9H2,1-4H3,(H,20,21)/b19-11+.
What are the key properties of 3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide?
3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide has a molecular weight of 320.82 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2,2-dimethylpropanamide is sourced from PubChem (CID 137259410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).