ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C22H26N2O3 — CID 46274624

IUPACethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOC(=O)CC1c2ccccc2CCN1C(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C22H26N2O3/c1-4-27-21(25)14-20-19-8-6-5-7-17(19)9-10-24(20)22(26)23-18-12-15(2)11-16(3)13-18/h5-8,11-13,20H,4,9-10,14H2,1-3H3,(H,23,26)
InChIKeyBAMLDEVBLIWGSD-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.39
Rot. Bonds4

About ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 46274624) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID46274624
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Nameethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOC(=O)CC1c2ccccc2CCN1C(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C22H26N2O3/c1-4-27-21(25)14-20-19-8-6-5-7-17(19)9-10-24(20)22(26)23-18-12-15(2)11-16(3)13-18/h5-8,11-13,20H,4,9-10,14H2,1-3H3,(H,23,26)
InChIKeyBAMLDEVBLIWGSD-UHFFFAOYSA-N
XLogP4.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711277
2-[2-[(3,5-dimethylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347030
2-[2-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347060
methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346984
N-[3-(aminomethyl)-5-methylphenyl]-1-ethyl-1,3-dihydroisoindole-2-carboxamide
CID 136570349
methyl 2-[(1S)-2-[(2-bromophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711235
ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92770835
(1R)-1-(hydroxymethyl)-N-[3-[(S)-methylsulfinyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97064740
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346911
(1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 99577079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 46274624) is ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOC(=O)CC1c2ccccc2CCN1C(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is BAMLDEVBLIWGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-27-21(25)14-20-19-8-6-5-7-17(19)9-10-24(20)22(26)23-18-12-15(2)11-16(3)13-18/h5-8,11-13,20H,4,9-10,14H2,1-3H3,(H,23,26).
What are the key properties of ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 366.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 46274624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).