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

C22H25BrN2O2 — CID 4752515

IUPAC1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
SMILESCCOc1ccc(N(CC(=O)c2ccc(Br)cc2)C2=NCCCCC2)cc1
InChIInChI=1S/C22H25BrN2O2/c1-2-27-20-13-11-19(12-14-20)25(22-6-4-3-5-15-24-22)16-21(26)17-7-9-18(23)10-8-17/h7-14H,2-6,15-16H2,1H3
InChIKeyPKWXCUXEBQZYPX-UHFFFAOYSA-N
MW429.36 g/mol
LogP5.51
Rot. Bonds6

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

1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone (PubChem CID 4752515) has the molecular formula C22H25BrN2O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
PubChem CID4752515
Molecular FormulaC22H25BrN2O2
Molecular Weight429.36 g/mol
Exact Mass428.11
IUPAC Name1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
SMILESCCOc1ccc(N(CC(=O)c2ccc(Br)cc2)C2=NCCCCC2)cc1
InChIInChI=1S/C22H25BrN2O2/c1-2-27-20-13-11-19(12-14-20)25(22-6-4-3-5-15-24-22)16-21(26)17-7-9-18(23)10-8-17/h7-14H,2-6,15-16H2,1H3
InChIKeyPKWXCUXEBQZYPX-UHFFFAOYSA-N
XLogP5.51
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone (CID 4752515) is 1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone is CCOc1ccc(N(CC(=O)c2ccc(Br)cc2)C2=NCCCCC2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone?
The InChIKey is PKWXCUXEBQZYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O2/c1-2-27-20-13-11-19(12-14-20)25(22-6-4-3-5-15-24-22)16-21(26)17-7-9-18(23)10-8-17/h7-14H,2-6,15-16H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone?
1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone has a molecular weight of 429.36 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone is sourced from PubChem (CID 4752515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).