N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide

C20H17N3O2 — CID 51333826

IUPACN-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
SMILESCNC(=O)c1cccc(NC(=O)/C=C/c2cccc3cccnc23)c1
InChIInChI=1S/C20H17N3O2/c1-21-20(25)16-7-3-9-17(13-16)23-18(24)11-10-15-6-2-5-14-8-4-12-22-19(14)15/h2-13H,1H3,(H,21,25)(H,23,24)/b11-10+
InChIKeyBNBXDIFFMIWXIO-ZHACJKMWSA-N
MW331.38 g/mol
LogP3.25
Rot. Bonds4

About N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide

N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide (PubChem CID 51333826) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
PubChem CID51333826
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC NameN-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
SMILESCNC(=O)c1cccc(NC(=O)/C=C/c2cccc3cccnc23)c1
InChIInChI=1S/C20H17N3O2/c1-21-20(25)16-7-3-9-17(13-16)23-18(24)11-10-15-6-2-5-14-8-4-12-22-19(14)15/h2-13H,1H3,(H,21,25)(H,23,24)/b11-10+
InChIKeyBNBXDIFFMIWXIO-ZHACJKMWSA-N
XLogP3.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.25
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-[3-(hydroxymethyl)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 110883145
N-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51336969
(E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-quinolin-8-ylprop-2-enamide
CID 24623803
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 51333611
methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
CID 24623415
(E)-N-(4-fluorophenyl)-3-quinolin-8-ylprop-2-enamide
CID 24616881
(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
(E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide
CID 60530655
N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide
CID 159458220
methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
CID 134039289

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide?
The IUPAC name of N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide (CID 51333826) is N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide is CNC(=O)c1cccc(NC(=O)/C=C/c2cccc3cccnc23)c1.
What is the InChIKey of N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide?
The InChIKey is BNBXDIFFMIWXIO-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-21-20(25)16-7-3-9-17(13-16)23-18(24)11-10-15-6-2-5-14-8-4-12-22-19(14)15/h2-13H,1H3,(H,21,25)(H,23,24)/b11-10+.
What are the key properties of N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide?
N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide has a molecular weight of 331.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide is sourced from PubChem (CID 51333826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).