5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile

C18H16ClN3O — CID 133285965

IUPAC5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C18H16ClN3O/c19-15-7-8-16(14(10-15)11-20)21-12-18(23)22-9-3-5-13-4-1-2-6-17(13)22/h1-2,4,6-8,10,21H,3,5,9,12H2
InChIKeyBRUFVAVKVUDFKX-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.60
Rot. Bonds3

About 5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile

5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile (PubChem CID 133285965) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile
PubChem CID133285965
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C18H16ClN3O/c19-15-7-8-16(14(10-15)11-20)21-12-18(23)22-9-3-5-13-4-1-2-6-17(13)22/h1-2,4,6-8,10,21H,3,5,9,12H2
InChIKeyBRUFVAVKVUDFKX-UHFFFAOYSA-N
XLogP3.60
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-methylanilino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 26507089
2-[(4-chloro-2-fluorophenyl)methylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 138044572
2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 127706635
4-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133273201
2-(4-acetylanilino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 9080074
2-(2-chloro-4-methylanilino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 9099376
3-chloro-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 110370874
2-(2-chloro-4,6-dimethylanilino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 109007328
(Z)-3-(2,4-dichloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834698
2-benzyl-4-chloro-5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]pyridazin-3-one
CID 133273149
5-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile
CID 55195565
N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetamide
CID 108505647

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile (CID 133285965) is 5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile is N#Cc1cc(Cl)ccc1NCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile?
The InChIKey is BRUFVAVKVUDFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-15-7-8-16(14(10-15)11-20)21-12-18(23)22-9-3-5-13-4-1-2-6-17(13)22/h1-2,4,6-8,10,21H,3,5,9,12H2.
What are the key properties of 5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile?
5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile has a molecular weight of 325.80 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 133285965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).