ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate

C18H25N3O4 — CID 42710564

IUPACethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(C)CC(=O)N1CCc2ccccc2C1C
InChIInChI=1S/C18H25N3O4/c1-4-25-17(23)11-19-18(24)20(3)12-16(22)21-10-9-14-7-5-6-8-15(14)13(21)2/h5-8,13H,4,9-12H2,1-3H3,(H,19,24)
InChIKeyVTOUPKOYMLOHJR-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.34
Rot. Bonds5

About ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate

ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate (PubChem CID 42710564) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate
PubChem CID42710564
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nameethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(C)CC(=O)N1CCc2ccccc2C1C
InChIInChI=1S/C18H25N3O4/c1-4-25-17(23)11-19-18(24)20(3)12-16(22)21-10-9-14-7-5-6-8-15(14)13(21)2/h5-8,13H,4,9-12H2,1-3H3,(H,19,24)
InChIKeyVTOUPKOYMLOHJR-UHFFFAOYSA-N
XLogP1.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate with MolForge

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Related Compounds

2-chloro-N-methyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide
CID 42710518
N-methyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,2-diphenylacetamide
CID 42710532
N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylpentanamide
CID 42710688
N-(2-methoxyethyl)-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]propanamide
CID 42710571
N-butyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]heptanamide
CID 42710652
3-cyclopentyl-N-(2-methoxyethyl)-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]propanamide
CID 42710574
3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710908
N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42725293
3-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710910
3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710025
N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
CID 71977663
N-(2-methoxyethyl)-2-(4-methoxyphenyl)-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 42710582

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate (CID 42710564) is ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(C)CC(=O)N1CCc2ccccc2C1C.
What is the InChIKey of ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate?
The InChIKey is VTOUPKOYMLOHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-4-25-17(23)11-19-18(24)20(3)12-16(22)21-10-9-14-7-5-6-8-15(14)13(21)2/h5-8,13H,4,9-12H2,1-3H3,(H,19,24).
What are the key properties of ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate?
ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate has a molecular weight of 347.42 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate is sourced from PubChem (CID 42710564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).