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

C28H30N2O3 — CID 4751482

IUPAC2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone
SMILESCOc1ccc(N(CC(=O)c2ccc(-c3ccccc3)cc2)C2=NCCCCC2)c(OC)c1
InChIInChI=1S/C28H30N2O3/c1-32-24-16-17-25(27(19-24)33-2)30(28-11-7-4-8-18-29-28)20-26(31)23-14-12-22(13-15-23)21-9-5-3-6-10-21/h3,5-6,9-10,12-17,19H,4,7-8,11,18,20H2,1-2H3
InChIKeyFPOBLVJXCWVZEJ-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.03
Rot. Bonds7

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

2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone (PubChem CID 4751482) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone
PubChem CID4751482
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone
SMILESCOc1ccc(N(CC(=O)c2ccc(-c3ccccc3)cc2)C2=NCCCCC2)c(OC)c1
InChIInChI=1S/C28H30N2O3/c1-32-24-16-17-25(27(19-24)33-2)30(28-11-7-4-8-18-29-28)20-26(31)23-14-12-22(13-15-23)21-9-5-3-6-10-21/h3,5-6,9-10,12-17,19H,4,7-8,11,18,20H2,1-2H3
InChIKeyFPOBLVJXCWVZEJ-UHFFFAOYSA-N
XLogP6.03
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-phenylphenyl)ethanone?
The IUPAC name of 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone (CID 4751482) is 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone is COc1ccc(N(CC(=O)c2ccc(-c3ccccc3)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-phenylphenyl)ethanone?
The InChIKey is FPOBLVJXCWVZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-32-24-16-17-25(27(19-24)33-2)30(28-11-7-4-8-18-29-28)20-26(31)23-14-12-22(13-15-23)21-9-5-3-6-10-21/h3,5-6,9-10,12-17,19H,4,7-8,11,18,20H2,1-2H3.
What are the key properties of 2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone?
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone has a molecular weight of 442.56 g/mol, XLogP of 6.03, 7 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-phenylphenyl)ethanone is sourced from PubChem (CID 4751482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).