N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid

C20H21BrN2O5 — CID 171154302

IUPACN-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid
SMILESO=C(CCN1CCc2ccccc2C1)Nc1ccc(Br)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H19BrN2O.C2H2O4/c19-16-5-7-17(8-6-16)20-18(22)10-12-21-11-9-14-3-1-2-4-15(14)13-21;3-1(4)2(5)6/h1-8H,9-13H2,(H,20,22);(H,3,4)(H,5,6)
InChIKeySCHGOPMXGOBREE-UHFFFAOYSA-N
MW449.30 g/mol
LogP2.99
Rot. Bonds4

About N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid

N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid (PubChem CID 171154302) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid
PubChem CID171154302
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC NameN-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid
SMILESO=C(CCN1CCc2ccccc2C1)Nc1ccc(Br)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H19BrN2O.C2H2O4/c19-16-5-7-17(8-6-16)20-18(22)10-12-21-11-9-14-3-1-2-4-15(14)13-21;3-1(4)2(5)6/h1-8H,9-13H2,(H,20,22);(H,3,4)(H,5,6)
InChIKeySCHGOPMXGOBREE-UHFFFAOYSA-N
XLogP2.99
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenoxyphenyl)propanamide
CID 109024615
N-(2-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024617
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide;hydrochloride
CID 52998055
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(9-ethylcarbazol-3-yl)propanamide
CID 22458850
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024556
N-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2345538
3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 719539
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid
CID 77076186
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromophenyl)propanamide
CID 120760427
N-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4818280

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid?
The IUPAC name of N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid (CID 171154302) is N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid.
What is the SMILES notation for N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid?
The canonical SMILES for N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid is O=C(CCN1CCc2ccccc2C1)Nc1ccc(Br)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid?
The InChIKey is SCHGOPMXGOBREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O.C2H2O4/c19-16-5-7-17(8-6-16)20-18(22)10-12-21-11-9-14-3-1-2-4-15(14)13-21;3-1(4)2(5)6/h1-8H,9-13H2,(H,20,22);(H,3,4)(H,5,6).
What are the key properties of N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid?
N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid has a molecular weight of 449.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid is sourced from PubChem (CID 171154302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).