N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C17H17Cl2N2O+ — CID 8877205

IUPACN-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[n+]1ccc2c(c1)CCCC2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N2O/c18-14-5-6-16(15(19)9-14)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h5-10H,1-4,11H2/p+1
InChIKeyRMCNZIKARRDGOL-UHFFFAOYSA-O
MW336.24 g/mol
LogP3.80
Rot. Bonds3

About N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8877205) has the molecular formula C17H17Cl2N2O+ and a molecular weight of 336.24 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8877205
Molecular FormulaC17H17Cl2N2O+
Molecular Weight336.24 g/mol
Exact Mass335.07
IUPAC NameN-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[n+]1ccc2c(c1)CCCC2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N2O/c18-14-5-6-16(15(19)9-14)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h5-10H,1-4,11H2/p+1
InChIKeyRMCNZIKARRDGOL-UHFFFAOYSA-O
XLogP3.80
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8877072
1-(cyclohexylidenemethyl)-3-(2,4-dichlorophenyl)urea
CID 108912397
N-(2,4-dichlorophenyl)-2-(4,4-dimethylcyclohexyl)sulfonylacetamide
CID 154754123
N-(2,4-dichlorophenyl)propanamide
CID 923083
N-(2,5-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 4624473
2-(cyanomethylsulfonyl)-N-(2,4-dichlorophenyl)acetamide
CID 96694943
2-(2,4-dichloroanilino)-N-(2,4-dichlorophenyl)acetamide
CID 54811499
N-(2,4-dichlorophenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108502741
N-(4-chlorophenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955063
N-(2,4-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 5055071
(2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876903
2-(cyclopentylamino)-N-(2,4-dichlorophenyl)acetamide
CID 9465920

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8877205) is N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is O=C(C[n+]1ccc2c(c1)CCCC2)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is RMCNZIKARRDGOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16Cl2N2O/c18-14-5-6-16(15(19)9-14)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h5-10H,1-4,11H2/p+1.
What are the key properties of N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 336.24 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8877205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).