(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide

C19H20N3O+ — CID 8876923

IUPAC(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1cccc(C#N)c1)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C19H19N3O/c1-14(19(23)21-18-8-4-5-15(11-18)12-20)22-10-9-16-6-2-3-7-17(16)13-22/h4-5,8-11,13-14H,2-3,6-7H2,1H3/p+1/t14-/m1/s1
InChIKeyAUWRYCKPIXZPJX-CQSZACIVSA-O
MW306.39 g/mol
LogP2.92
Rot. Bonds3

About (2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide

(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 8876923) has the molecular formula C19H20N3O+ and a molecular weight of 306.39 g/mol. Its IUPAC name is (2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID8876923
Molecular FormulaC19H20N3O+
Molecular Weight306.39 g/mol
Exact Mass306.16
IUPAC Name(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1cccc(C#N)c1)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C19H19N3O/c1-14(19(23)21-18-8-4-5-15(11-18)12-20)22-10-9-16-6-2-3-7-17(16)13-22/h4-5,8-11,13-14H,2-3,6-7H2,1H3/p+1/t14-/m1/s1
InChIKeyAUWRYCKPIXZPJX-CQSZACIVSA-O
XLogP2.92
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8830754
(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8858635
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
(2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861907
(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876908
(2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8829096
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16505572
N-(3-cyanophenyl)-2-(3-methylbutan-2-ylsulfonyl)propanamide
CID 107766914
N-(3-cyanophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853412
N-(3-cyanophenyl)-2-(diethylamino)propanamide
CID 43176773
N-(3-cyanophenyl)-2-ethoxypropanamide
CID 43187565
2-(benzenesulfonamido)-N-(3-cyanophenyl)propanamide
CID 51143303

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 8876923) is (2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide is C[C@H](C(=O)Nc1cccc(C#N)c1)[n+]1ccc2c(c1)CCCC2.
What is the InChIKey of (2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is AUWRYCKPIXZPJX-CQSZACIVSA-O. The full InChI is InChI=1S/C19H19N3O/c1-14(19(23)21-18-8-4-5-15(11-18)12-20)22-10-9-16-6-2-3-7-17(16)13-22/h4-5,8-11,13-14H,2-3,6-7H2,1H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 306.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 8876923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).