N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide

C24H31N3O3 — CID 86843186

IUPACN-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)C(C)N1CCc2ccc(OC)cc2C1
InChIInChI=1S/C24H31N3O3/c1-5-18-8-6-7-9-22(18)25-23(28)16-26(3)24(29)17(2)27-13-12-19-10-11-21(30-4)14-20(19)15-27/h6-11,14,17H,5,12-13,15-16H2,1-4H3,(H,25,28)
InChIKeyGQKSBCIIWSBVKE-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.10
Rot. Bonds7

About N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide

N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide (PubChem CID 86843186) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide
PubChem CID86843186
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)C(C)N1CCc2ccc(OC)cc2C1
InChIInChI=1S/C24H31N3O3/c1-5-18-8-6-7-9-22(18)25-23(28)16-26(3)24(29)17(2)27-13-12-19-10-11-21(30-4)14-20(19)15-27/h6-11,14,17H,5,12-13,15-16H2,1-4H3,(H,25,28)
InChIKeyGQKSBCIIWSBVKE-UHFFFAOYSA-N
XLogP3.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide
CID 95345101
1-[(2S)-1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
CID 42542888
(2R)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 25360218
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]propanamide
CID 78825915
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582196
2-amino-N-[2-(2-ethylanilino)-2-oxoethyl]-3-methoxy-N-methylpropanamide
CID 120983235
(2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-N,N-dimethylpropanamide
CID 95299825
N-(2-ethylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 9303635
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 55431745
3,5-dichloro-N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 9378681
2-[(2-chlorophenyl)methyl-methylamino]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55439456
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 60585254

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide?
The IUPAC name of N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide (CID 86843186) is N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide.
What is the SMILES notation for N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide?
The canonical SMILES for N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide is CCc1ccccc1NC(=O)CN(C)C(=O)C(C)N1CCc2ccc(OC)cc2C1.
What is the InChIKey of N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide?
The InChIKey is GQKSBCIIWSBVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-5-18-8-6-7-9-22(18)25-23(28)16-26(3)24(29)17(2)27-13-12-19-10-11-21(30-4)14-20(19)15-27/h6-11,14,17H,5,12-13,15-16H2,1-4H3,(H,25,28).
What are the key properties of N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide?
N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide has a molecular weight of 409.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide is sourced from PubChem (CID 86843186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).