N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide

C21H17Cl2N3O2 — CID 19593036

IUPACN-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide
SMILESCCc1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1/C=C/C(N)=O
InChIInChI=1S/C21H17Cl2N3O2/c1-2-12-11-25-20-14(13(12)9-10-18(24)27)5-3-8-17(20)26-21(28)19-15(22)6-4-7-16(19)23/h3-11H,2H2,1H3,(H2,24,27)(H,26,28)/b10-9+
InChIKeyPYCIIIRDXUXEMZ-MDZDMXLPSA-N
MW414.29 g/mol
LogP4.85
Rot. Bonds5

About N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide

N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide (PubChem CID 19593036) has the molecular formula C21H17Cl2N3O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide.

Molecular Properties

Compound NameN-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide
PubChem CID19593036
Molecular FormulaC21H17Cl2N3O2
Molecular Weight414.29 g/mol
Exact Mass413.07
IUPAC NameN-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide
SMILESCCc1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1/C=C/C(N)=O
InChIInChI=1S/C21H17Cl2N3O2/c1-2-12-11-25-20-14(13(12)9-10-18(24)27)5-3-8-17(20)26-21(28)19-15(22)6-4-7-16(19)23/h3-11H,2H2,1H3,(H2,24,27)(H,26,28)/b10-9+
InChIKeyPYCIIIRDXUXEMZ-MDZDMXLPSA-N
XLogP4.85
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetyl-3-ethylquinolin-8-yl)-2,6-dichlorobenzamide
CID 19592898
2,6-dichloro-N-[4-[(dimethylamino)methyl]-3-ethylquinolin-8-yl]benzamide
CID 19592923
ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate
CID 19592289
N-[4-(2-amino-2-oxoethyl)-3-chloroquinolin-8-yl]-2,6-dichlorobenzamide
CID 19592480
2,6-dichloro-N-(3,4-dichloroquinolin-8-yl)benzamide
CID 139782538
N-[4-(2-aminoethylamino)-3-(methoxymethyl)quinolin-8-yl]-2,6-dichlorobenzamide
CID 19592719
N-[3-bromo-4-(bromomethyl)quinolin-8-yl]-2,6-dichlorobenzamide
CID 19592628
2,6-dichloro-N-[3-methyl-4-[2-(propylamino)ethylamino]quinolin-8-yl]benzamide
CID 139782357
2,6-dichloro-N-[3-(methoxymethyl)-4-pyrazol-1-ylquinolin-8-yl]benzamide
CID 19592781
ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate
CID 19592589
2,6-dichloro-N-[4-[2-[(E)-3-phenylprop-2-enoyl]hydrazinyl]quinolin-8-yl]benzamide
CID 19592675
ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate
CID 19592439

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide?
The IUPAC name of N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide (CID 19593036) is N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide.
What is the SMILES notation for N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide?
The canonical SMILES for N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide is CCc1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1/C=C/C(N)=O.
What is the InChIKey of N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide?
The InChIKey is PYCIIIRDXUXEMZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2/c1-2-12-11-25-20-14(13(12)9-10-18(24)27)5-3-8-17(20)26-21(28)19-15(22)6-4-7-16(19)23/h3-11H,2H2,1H3,(H2,24,27)(H,26,28)/b10-9+.
What are the key properties of N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide?
N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide has a molecular weight of 414.29 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide is sourced from PubChem (CID 19593036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).