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

C18H20ClN2O+ — CID 9248274

IUPAC(2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccccc1Cl)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C18H19ClN2O/c1-13(18(22)20-17-9-5-4-8-16(17)19)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,13H,10-12H2,1H3,(H,20,22)/p+1/t13-/m1/s1
InChIKeyYCJXVUMOBJUAKT-CYBMUJFWSA-O
MW315.82 g/mol
LogP2.31
Rot. Bonds3

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

(2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 9248274) has the molecular formula C18H20ClN2O+ and a molecular weight of 315.82 g/mol. Its IUPAC name is (2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID9248274
Molecular FormulaC18H20ClN2O+
Molecular Weight315.82 g/mol
Exact Mass315.13
IUPAC Name(2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccccc1Cl)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C18H19ClN2O/c1-13(18(22)20-17-9-5-4-8-16(17)19)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,13H,10-12H2,1H3,(H,20,22)/p+1/t13-/m1/s1
InChIKeyYCJXVUMOBJUAKT-CYBMUJFWSA-O
XLogP2.31
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248442
(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248280
(2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 2399044
(2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide
CID 8513728
(2R)-N-(4-ethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248304
(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 9460387
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 2495469
2-amino-N-(2-chlorophenyl)propanamide
CID 24704539
(2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 9357312
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279
N-(2-chlorophenyl)-2-phenylpropanamide
CID 70678301
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8513841

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 9248274) is (2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is C[C@H](C(=O)Nc1ccccc1Cl)[NH+]1CCc2ccccc2C1.
What is the InChIKey of (2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is YCJXVUMOBJUAKT-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H19ClN2O/c1-13(18(22)20-17-9-5-4-8-16(17)19)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,13H,10-12H2,1H3,(H,20,22)/p+1/t13-/m1/s1.
What are the key properties of (2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 315.82 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 9248274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).