4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile

C26H25N3O — CID 15410779

IUPAC4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCCc3cc(NCc4ccccc4)ccc32)cc1
InChIInChI=1S/C26H25N3O/c27-18-21-10-8-20(9-11-21)12-15-26(30)29-16-4-7-23-17-24(13-14-25(23)29)28-19-22-5-2-1-3-6-22/h1-3,5-6,8-11,13-14,17,28H,4,7,12,15-16,19H2
InChIKeyGTTDTSQYIIUDCK-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.08
Rot. Bonds6

About 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile

4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 15410779) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile
PubChem CID15410779
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCCc3cc(NCc4ccccc4)ccc32)cc1
InChIInChI=1S/C26H25N3O/c27-18-21-10-8-20(9-11-21)12-15-26(30)29-16-4-7-23-17-24(13-14-25(23)29)28-19-22-5-2-1-3-6-22/h1-3,5-6,8-11,13-14,17,28H,4,7,12,15-16,19H2
InChIKeyGTTDTSQYIIUDCK-UHFFFAOYSA-N
XLogP5.08
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 18366975
N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]cyclopropanesulfonamide
CID 18366918
3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 18367176
2,5-dichloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 18366778
N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]pentanamide
CID 18366894
N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide
CID 18366979
3-[[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]amino]benzonitrile
CID 109034990
ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate
CID 139911330
N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide
CID 57191824
4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid
CID 110452215
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-phenylethylamino)propan-1-one
CID 109024285
3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]benzonitrile
CID 62097365

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile (CID 15410779) is 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile is N#Cc1ccc(CCC(=O)N2CCCc3cc(NCc4ccccc4)ccc32)cc1.
What is the InChIKey of 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile?
The InChIKey is GTTDTSQYIIUDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c27-18-21-10-8-20(9-11-21)12-15-26(30)29-16-4-7-23-17-24(13-14-25(23)29)28-19-22-5-2-1-3-6-22/h1-3,5-6,8-11,13-14,17,28H,4,7,12,15-16,19H2.
What are the key properties of 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile?
4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 395.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 15410779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).