N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C18H21N2O+ — CID 8877099

IUPACN-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCc1cccc(NC(=O)C[n+]2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C18H20N2O/c1-14-5-4-8-17(11-14)19-18(21)13-20-10-9-15-6-2-3-7-16(15)12-20/h4-5,8-12H,2-3,6-7,13H2,1H3/p+1
InChIKeyFTMNKNISSNCJCB-UHFFFAOYSA-O
MW281.38 g/mol
LogP2.80
Rot. Bonds3

About N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8877099) has the molecular formula C18H21N2O+ and a molecular weight of 281.38 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8877099
Molecular FormulaC18H21N2O+
Molecular Weight281.38 g/mol
Exact Mass281.16
IUPAC NameN-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCc1cccc(NC(=O)C[n+]2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C18H20N2O/c1-14-5-4-8-17(11-14)19-18(21)13-20-10-9-15-6-2-3-7-16(15)12-20/h4-5,8-12H,2-3,6-7,13H2,1H3/p+1
InChIKeyFTMNKNISSNCJCB-UHFFFAOYSA-O
XLogP2.80
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.80
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

dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 8876868
N-(5-methyl-1,2-oxazol-3-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8876832
N-(4-ethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8877239
N-(3-methylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878092
N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide
CID 8876664
2-(3-methylpyridin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4110787
N-(3-methylphenyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]benzamide
CID 46906808
1-(cyclopentylidenemethyl)-3-(3-methylphenyl)urea
CID 108913541
2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide
CID 21176144
methyl-[2-(3-methylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260580
N-(3-fluorophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]acetamide
CID 2658590
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8877099) is N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is Cc1cccc(NC(=O)C[n+]2ccc3c(c2)CCCC3)c1.
What is the InChIKey of N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is FTMNKNISSNCJCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N2O/c1-14-5-4-8-17(11-14)19-18(21)13-20-10-9-15-6-2-3-7-16(15)12-20/h4-5,8-12H,2-3,6-7,13H2,1H3/p+1.
What are the key properties of N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 281.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8877099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).