2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone

C20H21N3O4 — CID 4751481

IUPAC2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
SMILESCOc1ccc(N(CC(=O)c2cccc([N+](=O)[O-])c2)C2=NCCCC2)cc1
InChIInChI=1S/C20H21N3O4/c1-27-18-10-8-16(9-11-18)22(20-7-2-3-12-21-20)14-19(24)15-5-4-6-17(13-15)23(25)26/h4-6,8-11,13H,2-3,7,12,14H2,1H3
InChIKeyAJBWSODPIHNNTD-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.88
Rot. Bonds6

About 2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone

2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone (PubChem CID 4751481) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
PubChem CID4751481
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
SMILESCOc1ccc(N(CC(=O)c2cccc([N+](=O)[O-])c2)C2=NCCCC2)cc1
InChIInChI=1S/C20H21N3O4/c1-27-18-10-8-16(9-11-18)22(20-7-2-3-12-21-20)14-19(24)15-5-4-6-17(13-15)23(25)26/h4-6,8-11,13H,2-3,7,12,14H2,1H3
InChIKeyAJBWSODPIHNNTD-UHFFFAOYSA-N
XLogP3.88
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4752982
1-(3-nitrophenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone
CID 4751909
2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4750932
1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone
CID 4751424
1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135874
2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45136017
2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
CID 70940154
2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide
CID 45136072
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone
CID 4751477
1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135999
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone (CID 4751481) is 2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone is COc1ccc(N(CC(=O)c2cccc([N+](=O)[O-])c2)C2=NCCCC2)cc1.
What is the InChIKey of 2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone?
The InChIKey is AJBWSODPIHNNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-27-18-10-8-16(9-11-18)22(20-7-2-3-12-21-20)14-19(24)15-5-4-6-17(13-15)23(25)26/h4-6,8-11,13H,2-3,7,12,14H2,1H3.
What are the key properties of 2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone?
2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone has a molecular weight of 367.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 4751481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).