N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide

C26H21N3O2 — CID 159458220

IUPACN-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide
SMILESCc1cccc(NC(=O)c2cccc(/C=C/C(=O)Nc3cccc4cccnc34)c2)c1
InChIInChI=1S/C26H21N3O2/c1-18-6-2-11-22(16-18)28-26(31)21-9-3-7-19(17-21)13-14-24(30)29-23-12-4-8-20-10-5-15-27-25(20)23/h2-17H,1H3,(H,28,31)(H,29,30)/b14-13+
InChIKeyLUGFRFIZVSUQJG-BUHFOSPRSA-N
MW407.47 g/mol
LogP5.45
Rot. Bonds5

About N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide

N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide (PubChem CID 159458220) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide
PubChem CID159458220
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC NameN-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide
SMILESCc1cccc(NC(=O)c2cccc(/C=C/C(=O)Nc3cccc4cccnc34)c2)c1
InChIInChI=1S/C26H21N3O2/c1-18-6-2-11-22(16-18)28-26(31)21-9-3-7-19(17-21)13-14-24(30)29-23-12-4-8-20-10-5-15-27-25(20)23/h2-17H,1H3,(H,28,31)(H,29,30)/b14-13+
InChIKeyLUGFRFIZVSUQJG-BUHFOSPRSA-N
XLogP5.45
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.45
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

2-N-(3-methylphenyl)-4-N-quinolin-8-ylpyridine-2,4-dicarboxamide
CID 109091249
(E)-3-phenyl-N-quinolin-8-ylprop-2-enamide
CID 952598
(E)-3-(3-fluorophenyl)-N-quinolin-8-ylprop-2-enamide
CID 26123578
2-(3-methylanilino)-N-quinolin-8-ylpyrimidine-5-carboxamide
CID 109265647
N-(3-methylphenyl)quinoline-8-carboxamide
CID 30267656
N-[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 108925408
N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51333826
N-[3-(quinolin-8-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27990641
(E)-3-(3-fluoro-4-methoxyphenyl)-N-quinolin-8-ylprop-2-enamide
CID 18200446
3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125535
(E)-3-(4-ethoxyphenyl)-N-quinolin-8-ylprop-2-enamide
CID 26123412
N-ethyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 18152898

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide?
The IUPAC name of N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide (CID 159458220) is N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide.
What is the SMILES notation for N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide?
The canonical SMILES for N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide is Cc1cccc(NC(=O)c2cccc(/C=C/C(=O)Nc3cccc4cccnc34)c2)c1.
What is the InChIKey of N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide?
The InChIKey is LUGFRFIZVSUQJG-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-18-6-2-11-22(16-18)28-26(31)21-9-3-7-19(17-21)13-14-24(30)29-23-12-4-8-20-10-5-15-27-25(20)23/h2-17H,1H3,(H,28,31)(H,29,30)/b14-13+.
What are the key properties of N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide?
N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide has a molecular weight of 407.47 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide is sourced from PubChem (CID 159458220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).