N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide

C28H31N3O2 — CID 16891766

IUPACN-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCCCc2ccc(N3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C28H31N3O2/c1-2-21-9-13-25(14-10-21)30-28(33)27(32)29-18-5-6-22-11-15-26(16-12-22)31-19-17-23-7-3-4-8-24(23)20-31/h3-4,7-16H,2,5-6,17-20H2,1H3,(H,29,32)(H,30,33)
InChIKeyNESIEICGMVHYKH-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.50
Rot. Bonds7

About N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide

N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide (PubChem CID 16891766) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide.

Molecular Properties

Compound NameN-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide
PubChem CID16891766
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCCCc2ccc(N3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C28H31N3O2/c1-2-21-9-13-25(14-10-21)30-28(33)27(32)29-18-5-6-22-11-15-26(16-12-22)31-19-17-23-7-3-4-8-24(23)20-31/h3-4,7-16H,2,5-6,17-20H2,1H3,(H,29,32)(H,30,33)
InChIKeyNESIEICGMVHYKH-UHFFFAOYSA-N
XLogP4.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide
CID 16891728
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-methylphenyl)oxamide
CID 16891219
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide
CID 16891733
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 16891248
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide
CID 16891754
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 16891233
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 16891227
N'-[4-(4-methylpiperidin-1-yl)phenyl]-N-(3-phenylpropyl)oxamide
CID 108986246
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)pyridine-2-carboxamide
CID 109213884
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
CID 16891955

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide?
The IUPAC name of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide (CID 16891766) is N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide.
What is the SMILES notation for N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide?
The canonical SMILES for N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide is CCc1ccc(NC(=O)C(=O)NCCCc2ccc(N3CCc4ccccc4C3)cc2)cc1.
What is the InChIKey of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide?
The InChIKey is NESIEICGMVHYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-2-21-9-13-25(14-10-21)30-28(33)27(32)29-18-5-6-22-11-15-26(16-12-22)31-19-17-23-7-3-4-8-24(23)20-31/h3-4,7-16H,2,5-6,17-20H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide?
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide has a molecular weight of 441.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide is sourced from PubChem (CID 16891766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).