1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone

C19H21N3O3 — CID 133377180

IUPAC1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone
SMILESCCN1CCc2c(cccc2Nc2ccc(C(C)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H21N3O3/c1-3-21-10-9-16-15(12-21)5-4-6-17(16)20-18-8-7-14(13(2)23)11-19(18)22(24)25/h4-8,11,20H,3,9-10,12H2,1-2H3
InChIKeyZQIHUAAJHWHGCX-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.92
Rot. Bonds5

About 1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone

1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone (PubChem CID 133377180) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone
PubChem CID133377180
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone
SMILESCCN1CCc2c(cccc2Nc2ccc(C(C)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H21N3O3/c1-3-21-10-9-16-15(12-21)5-4-6-17(16)20-18-8-7-14(13(2)23)11-19(18)22(24)25/h4-8,11,20H,3,9-10,12H2,1-2H3
InChIKeyZQIHUAAJHWHGCX-UHFFFAOYSA-N
XLogP3.92
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine
CID 133377179
1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
CID 60503058
1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
CID 100567038
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
4-anilino-3-nitrobenzoic acid
CID 3824366
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide
CID 25139889
N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
CID 36725051
3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
4-(2-methylanilino)-3-nitrobenzamide
CID 4883898

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone (CID 133377180) is 1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone is CCN1CCc2c(cccc2Nc2ccc(C(C)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone?
The InChIKey is ZQIHUAAJHWHGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-21-10-9-16-15(12-21)5-4-6-17(16)20-18-8-7-14(13(2)23)11-19(18)22(24)25/h4-8,11,20H,3,9-10,12H2,1-2H3.
What are the key properties of 1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone?
1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone has a molecular weight of 339.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 133377180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).