ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate

C19H20N2O3 — CID 970289

IUPACethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H20N2O3/c1-2-24-18(22)15-7-9-17(10-8-15)20-19(23)21-12-11-14-5-3-4-6-16(14)13-21/h3-10H,2,11-13H2,1H3,(H,20,23)
InChIKeyKGKSDGFNSMPCNQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.45
Rot. Bonds3

About ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate

ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate (PubChem CID 970289) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
PubChem CID970289
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H20N2O3/c1-2-24-18(22)15-7-9-17(10-8-15)20-19(23)21-12-11-14-5-3-4-6-16(14)13-21/h3-10H,2,11-13H2,1H3,(H,20,23)
InChIKeyKGKSDGFNSMPCNQ-UHFFFAOYSA-N
XLogP3.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate 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

ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 20907559
ethyl N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]carbamate
CID 27659678
N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989160
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate
CID 4788353
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666
ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92770835
N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68752010
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
CID 3516952
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate?
The IUPAC name of ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate (CID 970289) is ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate?
The canonical SMILES for ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate?
The InChIKey is KGKSDGFNSMPCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-2-24-18(22)15-7-9-17(10-8-15)20-19(23)21-12-11-14-5-3-4-6-16(14)13-21/h3-10H,2,11-13H2,1H3,(H,20,23).
What are the key properties of ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate?
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate has a molecular weight of 324.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate is sourced from PubChem (CID 970289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).