2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C19H21ClN2O3 — CID 47005253

IUPAC2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc(NCC(=O)N2CCc3ccccc3C2)c(OC)cc1Cl
InChIInChI=1S/C19H21ClN2O3/c1-24-17-10-16(18(25-2)9-15(17)20)21-11-19(23)22-8-7-13-5-3-4-6-14(13)12-22/h3-6,9-10,21H,7-8,11-12H2,1-2H3
InChIKeyCPVFFQOPIDIFQU-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.35
Rot. Bonds5

About 2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 47005253) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID47005253
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc(NCC(=O)N2CCc3ccccc3C2)c(OC)cc1Cl
InChIInChI=1S/C19H21ClN2O3/c1-24-17-10-16(18(25-2)9-15(17)20)21-11-19(23)22-8-7-13-5-3-4-6-14(13)12-22/h3-6,9-10,21H,7-8,11-12H2,1-2H3
InChIKeyCPVFFQOPIDIFQU-UHFFFAOYSA-N
XLogP3.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 23934669
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108525666
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone
CID 109005439
2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 33163163
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414
2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 109000108
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000050
2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55897405
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598761
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946846
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone
CID 55346901

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 47005253) is 2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc(NCC(=O)N2CCc3ccccc3C2)c(OC)cc1Cl.
What is the InChIKey of 2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is CPVFFQOPIDIFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-24-17-10-16(18(25-2)9-15(17)20)21-11-19(23)22-8-7-13-5-3-4-6-14(13)12-22/h3-6,9-10,21H,7-8,11-12H2,1-2H3.
What are the key properties of 2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 360.84 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 47005253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).