ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate

C26H26N2O3 — CID 1106361

IUPACethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C26H26N2O3/c1-2-31-26(30)22-11-13-24(14-12-22)27-25(29)21-9-7-19(8-10-21)17-28-16-15-20-5-3-4-6-23(20)18-28/h3-14H,2,15-18H2,1H3,(H,27,29)
InChIKeyPFNLTXPEWXUGPM-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.67
Rot. Bonds6

About ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate

ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate (PubChem CID 1106361) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate
PubChem CID1106361
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Nameethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C26H26N2O3/c1-2-31-26(30)22-11-13-24(14-12-22)27-25(29)21-9-7-19(8-10-21)17-28-16-15-20-5-3-4-6-23(20)18-28/h3-14H,2,15-18H2,1H3,(H,27,29)
InChIKeyPFNLTXPEWXUGPM-UHFFFAOYSA-N
XLogP4.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate with MolForge

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Related Compounds

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Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
diethyl 7-methyl-2-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydroquinoline-3,6-dicarboxylate
CID 44354206
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CID 362861
N-Acetylprocaine
CID 151400

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate (CID 1106361) is ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate?
The InChIKey is PFNLTXPEWXUGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-2-31-26(30)22-11-13-24(14-12-22)27-25(29)21-9-7-19(8-10-21)17-28-16-15-20-5-3-4-6-23(20)18-28/h3-14H,2,15-18H2,1H3,(H,27,29).
What are the key properties of ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate?
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate has a molecular weight of 414.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 1106361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).