N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide

C22H27N3O2 — CID 16891220

IUPACN'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NCCc1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27N3O2/c1-2-13-23-21(26)22(27)24-14-11-17-7-9-20(10-8-17)25-15-12-18-5-3-4-6-19(18)16-25/h3-10H,2,11-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyBQFZVLBMTGXRCG-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.43
Rot. Bonds6

About N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide

N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide (PubChem CID 16891220) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide.

Molecular Properties

Compound NameN'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
PubChem CID16891220
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NCCc1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27N3O2/c1-2-13-23-21(26)22(27)24-14-11-17-7-9-20(10-8-17)25-15-12-18-5-3-4-6-19(18)16-25/h3-10H,2,11-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyBQFZVLBMTGXRCG-UHFFFAOYSA-N
XLogP2.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.43
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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'-(2-methoxyethyl)oxamide
CID 16891227
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-methylphenyl)oxamide
CID 16891219
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 16891248
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 16891265
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide
CID 16891766
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]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16889210
N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine
CID 43280829
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]-2-(3,4-dimethoxyphenyl)acetamide
CID 16889197
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide
CID 16889165

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide?
The IUPAC name of N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide (CID 16891220) is N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide.
What is the SMILES notation for N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide?
The canonical SMILES for N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide is CCCNC(=O)C(=O)NCCc1ccc(N2CCc3ccccc3C2)cc1.
What is the InChIKey of N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide?
The InChIKey is BQFZVLBMTGXRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-2-13-23-21(26)22(27)24-14-11-17-7-9-20(10-8-17)25-15-12-18-5-3-4-6-19(18)16-25/h3-10H,2,11-16H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide?
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide has a molecular weight of 365.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide is sourced from PubChem (CID 16891220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).