3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C19H21ClN2O — CID 109024452

IUPAC3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCc1ccc(Cl)cc1NCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H21ClN2O/c1-14-6-7-17(20)12-18(14)21-10-8-19(23)22-11-9-15-4-2-3-5-16(15)13-22/h2-7,12,21H,8-11,13H2,1H3
InChIKeyJPAOUCQUEMSFHW-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.04
Rot. Bonds4

About 3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 109024452) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID109024452
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCc1ccc(Cl)cc1NCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H21ClN2O/c1-14-6-7-17(20)12-18(14)21-10-8-19(23)22-11-9-15-4-2-3-5-16(15)13-22/h2-7,12,21H,8-11,13H2,1H3
InChIKeyJPAOUCQUEMSFHW-UHFFFAOYSA-N
XLogP4.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
ethyl 4-[3-(5-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029055
3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 110371066
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109024518
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one
CID 109024504
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019258
1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide
CID 110371073
3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024505
[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350792
(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876102
3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024494

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 109024452) is 3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is Cc1ccc(Cl)cc1NCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is JPAOUCQUEMSFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-14-6-7-17(20)12-18(14)21-10-8-19(23)22-11-9-15-4-2-3-5-16(15)13-22/h2-7,12,21H,8-11,13H2,1H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 328.84 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 109024452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).