N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide

C21H25N3O3 — CID 42957082

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide
SMILESCCC(CNC(=O)Cc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIInChI=1S/C21H25N3O3/c1-2-19(23-12-11-16-7-3-4-9-18(16)15-23)14-22-21(25)13-17-8-5-6-10-20(17)24(26)27/h3-10,19H,2,11-15H2,1H3,(H,22,25)
InChIKeyYVZJPSAXROZUOX-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.09
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide (PubChem CID 42957082) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide
PubChem CID42957082
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide
SMILESCCC(CNC(=O)Cc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIInChI=1S/C21H25N3O3/c1-2-19(23-12-11-16-7-3-4-9-18(16)15-23)14-22-21(25)13-17-8-5-6-10-20(17)24(26)27/h3-10,19H,2,11-15H2,1H3,(H,22,25)
InChIKeyYVZJPSAXROZUOX-UHFFFAOYSA-N
XLogP3.09
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 46460689
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55774834
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46449260
2-(2-chloro-6-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610832
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
N-[(2S)-2-hydroxypropyl]-2-(2-nitrophenyl)acetamide
CID 83030865
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentyl]butanamide
CID 110403747
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 46414503

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide (CID 42957082) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide is CCC(CNC(=O)Cc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide?
The InChIKey is YVZJPSAXROZUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-19(23-12-11-16-7-3-4-9-18(16)15-23)14-22-21(25)13-17-8-5-6-10-20(17)24(26)27/h3-10,19H,2,11-15H2,1H3,(H,22,25).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide has a molecular weight of 367.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 42957082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).