[4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone

C19H21N3O3 — CID 19607772

IUPAC[4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
SMILESCN(C)CC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C19H21N3O3/c1-20(2)13-15-11-12-21(18-6-4-3-5-17(15)18)19(23)14-7-9-16(10-8-14)22(24)25/h3-10,15H,11-13H2,1-2H3
InChIKeyNFTXSPYRRDWQDM-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.29
Rot. Bonds4

About [4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone

[4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 19607772) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
PubChem CID19607772
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name[4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
SMILESCN(C)CC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C19H21N3O3/c1-20(2)13-15-11-12-21(18-6-4-3-5-17(15)18)19(23)14-7-9-16(10-8-14)22(24)25/h3-10,15H,11-13H2,1-2H3
InChIKeyNFTXSPYRRDWQDM-UHFFFAOYSA-N
XLogP3.29
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.29
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

[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate
CID 19608199
[5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone
CID 11688982
ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate
CID 19608219
(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 154574511
[4-(dimethylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 150693792
(4-aminophenyl)-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19607756
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
(2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone
CID 10541961
[4-(dimethylamino)phenyl]-(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110741415
(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone
CID 22405064
[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 22154223
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone (CID 19607772) is [4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone is CN(C)CC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of [4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is NFTXSPYRRDWQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-20(2)13-15-11-12-21(18-6-4-3-5-17(15)18)19(23)14-7-9-16(10-8-14)22(24)25/h3-10,15H,11-13H2,1-2H3.
What are the key properties of [4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?
[4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 339.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 19607772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).