(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide

C20H25N2O+ — CID 9248280

IUPAC(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)[NH+]2CCc3ccccc3C2)c1
InChIInChI=1S/C20H24N2O/c1-14-8-9-15(2)19(12-14)21-20(23)16(3)22-11-10-17-6-4-5-7-18(17)13-22/h4-9,12,16H,10-11,13H2,1-3H3,(H,21,23)/p+1/t16-/m1/s1
InChIKeyGTZBCBFKBSNWPM-MRXNPFEDSA-O
MW309.43 g/mol
LogP2.27
Rot. Bonds3

About (2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide

(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 9248280) has the molecular formula C20H25N2O+ and a molecular weight of 309.43 g/mol. Its IUPAC name is (2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID9248280
Molecular FormulaC20H25N2O+
Molecular Weight309.43 g/mol
Exact Mass309.20
IUPAC Name(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)[NH+]2CCc3ccccc3C2)c1
InChIInChI=1S/C20H24N2O/c1-14-8-9-15(2)19(12-14)21-20(23)16(3)22-11-10-17-6-4-5-7-18(17)13-22/h4-9,12,16H,10-11,13H2,1-3H3,(H,21,23)/p+1/t16-/m1/s1
InChIKeyGTZBCBFKBSNWPM-MRXNPFEDSA-O
XLogP2.27
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 2399044
(2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248274
(2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248442
(2R)-N-[(4-methylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248438
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443498
(2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide
CID 8513728
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459572
(2R)-N-(4-ethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248304
(2R)-N-(2,5-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492843
(2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 9431677
2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248432

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 9248280) is (2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is Cc1ccc(C)c(NC(=O)[C@@H](C)[NH+]2CCc3ccccc3C2)c1.
What is the InChIKey of (2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is GTZBCBFKBSNWPM-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H24N2O/c1-14-8-9-15(2)19(12-14)21-20(23)16(3)22-11-10-17-6-4-5-7-18(17)13-22/h4-9,12,16H,10-11,13H2,1-3H3,(H,21,23)/p+1/t16-/m1/s1.
What are the key properties of (2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 309.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 9248280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).