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

C21H23N3O3 — CID 4752982

IUPAC2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
SMILESCCc1ccc(N(CC(=O)c2cccc([N+](=O)[O-])c2)C2=NCCCC2)cc1
InChIInChI=1S/C21H23N3O3/c1-2-16-9-11-18(12-10-16)23(21-8-3-4-13-22-21)15-20(25)17-6-5-7-19(14-17)24(26)27/h5-7,9-12,14H,2-4,8,13,15H2,1H3
InChIKeyMHQZQIOFTYMFKV-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.43
Rot. Bonds6

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

2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone (PubChem CID 4752982) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
PubChem CID4752982
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
SMILESCCc1ccc(N(CC(=O)c2cccc([N+](=O)[O-])c2)C2=NCCCC2)cc1
InChIInChI=1S/C21H23N3O3/c1-2-16-9-11-18(12-10-16)23(21-8-3-4-13-22-21)15-20(25)17-6-5-7-19(14-17)24(26)27/h5-7,9-12,14H,2-4,8,13,15H2,1H3
InChIKeyMHQZQIOFTYMFKV-UHFFFAOYSA-N
XLogP4.43
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
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

1-(3-nitrophenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone
CID 4751909
2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4751481
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-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
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
2-[4-ethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 4751913
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
CID 19211368
2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
CID 63699021

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone (CID 4752982) is 2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone is CCc1ccc(N(CC(=O)c2cccc([N+](=O)[O-])c2)C2=NCCCC2)cc1.
What is the InChIKey of 2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone?
The InChIKey is MHQZQIOFTYMFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-16-9-11-18(12-10-16)23(21-8-3-4-13-22-21)15-20(25)17-6-5-7-19(14-17)24(26)27/h5-7,9-12,14H,2-4,8,13,15H2,1H3.
What are the key properties of 2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone?
2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone has a molecular weight of 365.43 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 4752982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).