4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide

C21H22ClN3O4 — CID 42725296

IUPAC4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide
SMILESCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22ClN3O4/c1-3-23(21(27)16-8-9-18(22)19(12-16)25(28)29)13-20(26)24-11-10-15-6-4-5-7-17(15)14(24)2/h4-9,12,14H,3,10-11,13H2,1-2H3
InChIKeyISYASGAKGDMKQW-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.86
Rot. Bonds5

About 4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide

4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 42725296) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide
PubChem CID42725296
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide
SMILESCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22ClN3O4/c1-3-23(21(27)16-8-9-18(22)19(12-16)25(28)29)13-20(26)24-11-10-15-6-4-5-7-17(15)14(24)2/h4-9,12,14H,3,10-11,13H2,1-2H3
InChIKeyISYASGAKGDMKQW-UHFFFAOYSA-N
XLogP3.86
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.86
H-Bond Donors ≤ 50
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

3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42710680
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide
CID 42708925
4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-pentylbenzamide
CID 3458441
N-(2-methoxyethyl)-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]propanamide
CID 42710571
N-butyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]heptanamide
CID 42710652
ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate
CID 42710564
4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 7769709
1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170895974
N-(2-amino-2-oxoethyl)-4-chloro-N-(2-methylpropyl)-3-nitrobenzamide
CID 61052640
(3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 59934246
(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 6941661
3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710904

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide (CID 42725296) is 4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide is CCN(CC(=O)N1CCc2ccccc2C1C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is ISYASGAKGDMKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-3-23(21(27)16-8-9-18(22)19(12-16)25(28)29)13-20(26)24-11-10-15-6-4-5-7-17(15)14(24)2/h4-9,12,14H,3,10-11,13H2,1-2H3.
What are the key properties of 4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide?
4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 415.88 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 42725296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).