(2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide

C18H20N3O3+ — CID 8877003

IUPAC(2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C18H19N3O3/c1-13(20-11-10-14-6-2-3-7-15(14)12-20)18(22)19-16-8-4-5-9-17(16)21(23)24/h4-5,8-13H,2-3,6-7H2,1H3/p+1/t13-/m0/s1
InChIKeyXBCQOXORSFWACZ-ZDUSSCGKSA-O
MW326.38 g/mol
LogP2.96
Rot. Bonds4

About (2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide

(2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 8877003) has the molecular formula C18H20N3O3+ and a molecular weight of 326.38 g/mol. Its IUPAC name is (2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID8877003
Molecular FormulaC18H20N3O3+
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name(2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C18H19N3O3/c1-13(20-11-10-14-6-2-3-7-15(14)12-20)18(22)19-16-8-4-5-9-17(16)21(23)24/h4-5,8-13H,2-3,6-7H2,1H3/p+1/t13-/m0/s1
InChIKeyXBCQOXORSFWACZ-ZDUSSCGKSA-O
XLogP2.96
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8877004
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896324
(2R)-2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896328
[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46793320
(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795583
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717359
(2R)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712415
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712413
N-(2-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 2877363
6-amino-2-methyl-N-(2-nitrophenyl)heptanamide
CID 65290463
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
azane;2-nitro-N-propan-2-ylaniline
CID 174872000

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 8877003) is (2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide is C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[n+]1ccc2c(c1)CCCC2.
What is the InChIKey of (2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is XBCQOXORSFWACZ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H19N3O3/c1-13(20-11-10-14-6-2-3-7-15(14)12-20)18(22)19-16-8-4-5-9-17(16)21(23)24/h4-5,8-13H,2-3,6-7H2,1H3/p+1/t13-/m0/s1.
What are the key properties of (2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 326.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 8877003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).