N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide

C20H16ClN3O — CID 171792372

IUPACN-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide
SMILESCc1ccc(C#N)cc1C(=O)NC(C)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C20H16ClN3O/c1-12-7-8-14(11-22)9-16(12)20(25)23-13(2)17-10-19(21)24-18-6-4-3-5-15(17)18/h3-10,13H,1-2H3,(H,23,25)
InChIKeyRUCRUPDHAZNHTO-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.56
Rot. Bonds3

About N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide

N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide (PubChem CID 171792372) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide
PubChem CID171792372
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC NameN-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide
SMILESCc1ccc(C#N)cc1C(=O)NC(C)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C20H16ClN3O/c1-12-7-8-14(11-22)9-16(12)20(25)23-13(2)17-10-19(21)24-18-6-4-3-5-15(17)18/h3-10,13H,1-2H3,(H,23,25)
InChIKeyRUCRUPDHAZNHTO-UHFFFAOYSA-N
XLogP4.56
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(2-chloroquinolin-4-yl)ethyl]-2-methylbenzamide
CID 171792284
5-cyano-2-methyl-N-[(1R)-1-[2-(triazol-1-yl)quinolin-4-yl]ethyl]benzamide
CID 171792139
N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide
CID 171792215
N-[(1R)-1-(2-acetamidoquinolin-4-yl)ethyl]-2-methylbenzamide
CID 171792268
2-chloro-N-(3-methylbutan-2-yl)quinoline-4-carboxamide
CID 43082670
N-[(1S)-1-(2-cyanophenyl)ethyl]-2-phenylquinoline-4-carboxamide
CID 69135579
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
2-methyl-N-[(1R)-1-[2-(oxetan-3-ylmethoxy)quinolin-4-yl]ethyl]benzamide
CID 171792039
2-methyl-N-[(1R)-1-[2-[(1-methylpyrazol-3-yl)amino]quinolin-4-yl]ethyl]benzamide
CID 171792159
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009511
N-[1-(2-aminophenyl)ethyl]-5-chloro-2-methylbenzamide
CID 82880208
4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 7393089

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide?
The IUPAC name of N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide (CID 171792372) is N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide.
What is the SMILES notation for N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide?
The canonical SMILES for N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide is Cc1ccc(C#N)cc1C(=O)NC(C)c1cc(Cl)nc2ccccc12.
What is the InChIKey of N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide?
The InChIKey is RUCRUPDHAZNHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O/c1-12-7-8-14(11-22)9-16(12)20(25)23-13(2)17-10-19(21)24-18-6-4-3-5-15(17)18/h3-10,13H,1-2H3,(H,23,25).
What are the key properties of N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide?
N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide has a molecular weight of 349.82 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide is sourced from PubChem (CID 171792372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).