1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide

C21H24BrN3O3 — CID 45135874

IUPAC1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
SMILESBr.Cc1ccc(C(=O)CN(C2=NCCCCC2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H23N3O3.BrH/c1-16-9-11-17(12-10-16)20(25)15-23(21-8-3-2-4-13-22-21)18-6-5-7-19(14-18)24(26)27;/h5-7,9-12,14H,2-4,8,13,15H2,1H3;1H
InChIKeyZSRMJIQAJXJEOT-UHFFFAOYSA-N
MW446.35 g/mol
LogP5.14
Rot. Bonds5

About 1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide

1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide (PubChem CID 45135874) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
PubChem CID45135874
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Name1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
SMILESBr.Cc1ccc(C(=O)CN(C2=NCCCCC2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H23N3O3.BrH/c1-16-9-11-17(12-10-16)20(25)15-23(21-8-3-2-4-13-22-21)18-6-5-7-19(14-18)24(26)27;/h5-7,9-12,14H,2-4,8,13,15H2,1H3;1H
InChIKeyZSRMJIQAJXJEOT-UHFFFAOYSA-N
XLogP5.14
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 55.14
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'}

Analyze 1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-nitrophenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone
CID 4751909
1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone
CID 4751424
2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4752982
2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4750932
2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4751481
1-(2,4-dimethylphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136102
1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135999
2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45136017
2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-phenylethanone
CID 4751842
N-benzyl-4-methyl-N-(3-nitrophenyl)benzamide
CID 19165535
2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide
CID 45136072
2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 45135436

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide?
The IUPAC name of 1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide (CID 45135874) is 1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide?
The canonical SMILES for 1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide is Br.Cc1ccc(C(=O)CN(C2=NCCCCC2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide?
The InChIKey is ZSRMJIQAJXJEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.BrH/c1-16-9-11-17(12-10-16)20(25)15-23(21-8-3-2-4-13-22-21)18-6-5-7-19(14-18)24(26)27;/h5-7,9-12,14H,2-4,8,13,15H2,1H3;1H.
What are the key properties of 1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide?
1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide has a molecular weight of 446.35 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide is sourced from PubChem (CID 45135874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).