(E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide

C21H18ClN3O2 — CID 94092976

IUPAC(E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2cccc3cccnc23)c1
InChIInChI=1S/C21H18ClN3O2/c1-2-19(26)24-16-9-10-17(22)18(13-16)25-20(27)11-8-15-6-3-5-14-7-4-12-23-21(14)15/h3-13H,2H2,1H3,(H,24,26)(H,25,27)/b11-8+
InChIKeyCEMIZXKSOMRGDA-DHZHZOJOSA-N
MW379.85 g/mol
LogP4.89
Rot. Bonds5

About (E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide

(E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide (PubChem CID 94092976) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide
PubChem CID94092976
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2cccc3cccnc23)c1
InChIInChI=1S/C21H18ClN3O2/c1-2-19(26)24-16-9-10-17(22)18(13-16)25-20(27)11-8-15-6-3-5-14-7-4-12-23-21(14)15/h3-13H,2H2,1H3,(H,24,26)(H,25,27)/b11-8+
InChIKeyCEMIZXKSOMRGDA-DHZHZOJOSA-N
XLogP4.89
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.89
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-ethyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 18152898
(E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-quinolin-8-ylprop-2-enamide
CID 24623803
(E)-N-[3-(hydroxymethyl)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 110883145
N-(5-acetamido-2-chlorophenyl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 75842438
(E)-N-(4-fluorophenyl)-3-quinolin-8-ylprop-2-enamide
CID 24616881
N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51333826
(E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide
CID 51333506
(E)-N-(4-methyl-3-sulfamoylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 55510584
methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
CID 24623415
N-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51336969
(E)-N-(2-ethyl-6-methylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 51335179
N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide
CID 4509014

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide (CID 94092976) is (E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide is CCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2cccc3cccnc23)c1.
What is the InChIKey of (E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide?
The InChIKey is CEMIZXKSOMRGDA-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-2-19(26)24-16-9-10-17(22)18(13-16)25-20(27)11-8-15-6-3-5-14-7-4-12-23-21(14)15/h3-13H,2H2,1H3,(H,24,26)(H,25,27)/b11-8+.
What are the key properties of (E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide?
(E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide has a molecular weight of 379.85 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide is sourced from PubChem (CID 94092976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).