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

C23H28N2O3 — CID 4751477

IUPAC2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone
SMILESCOc1ccc(N(CC(=O)c2ccc(C)cc2)C2=NCCCCC2)c(OC)c1
InChIInChI=1S/C23H28N2O3/c1-17-8-10-18(11-9-17)21(26)16-25(23-7-5-4-6-14-24-23)20-13-12-19(27-2)15-22(20)28-3/h8-13,15H,4-7,14,16H2,1-3H3
InChIKeyAARYKSVBRLNTKA-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.67
Rot. Bonds6

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

2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone (PubChem CID 4751477) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone
PubChem CID4751477
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone
SMILESCOc1ccc(N(CC(=O)c2ccc(C)cc2)C2=NCCCCC2)c(OC)c1
InChIInChI=1S/C23H28N2O3/c1-17-8-10-18(11-9-17)21(26)16-25(23-7-5-4-6-14-24-23)20-13-12-19(27-2)15-22(20)28-3/h8-13,15H,4-7,14,16H2,1-3H3
InChIKeyAARYKSVBRLNTKA-UHFFFAOYSA-N
XLogP4.67
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone
CID 4751482
1-(4-methoxyphenyl)-2-[3-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751857
1-(2,4-dimethylphenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone
CID 4751093
1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136235
1-(4-ethylphenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45135922
2-[4-ethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 4751913
1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751373
1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135944
1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4752515
1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136122
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2,5-dimethoxyanilino]-1-(4-ethoxyphenyl)ethanone
CID 4751163
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 33079090

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone (CID 4751477) is 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone is COc1ccc(N(CC(=O)c2ccc(C)cc2)C2=NCCCCC2)c(OC)c1.
What is the InChIKey of 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone?
The InChIKey is AARYKSVBRLNTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17-8-10-18(11-9-17)21(26)16-25(23-7-5-4-6-14-24-23)20-13-12-19(27-2)15-22(20)28-3/h8-13,15H,4-7,14,16H2,1-3H3.
What are the key properties of 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone?
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone has a molecular weight of 380.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 4751477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).