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

C22H26N2O2 — CID 4751945

IUPAC2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone
SMILESCCOc1ccc(N(CC(=O)c2ccccc2)C2=NCCCCC2)cc1
InChIInChI=1S/C22H26N2O2/c1-2-26-20-14-12-19(13-15-20)24(22-11-7-4-8-16-23-22)17-21(25)18-9-5-3-6-10-18/h3,5-6,9-10,12-15H,2,4,7-8,11,16-17H2,1H3
InChIKeyOBXLMMYFCFVYKN-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.75
Rot. Bonds6

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

2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone (PubChem CID 4751945) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone
PubChem CID4751945
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone
SMILESCCOc1ccc(N(CC(=O)c2ccccc2)C2=NCCCCC2)cc1
InChIInChI=1S/C22H26N2O2/c1-2-26-20-14-12-19(13-15-20)24(22-11-7-4-8-16-23-22)17-21(25)18-9-5-3-6-10-18/h3,5-6,9-10,12-15H,2,4,7-8,11,16-17H2,1H3
InChIKeyOBXLMMYFCFVYKN-UHFFFAOYSA-N
XLogP4.75
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone?
The IUPAC name of 2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone (CID 4751945) is 2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone.
What is the SMILES notation for 2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone?
The canonical SMILES for 2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone is CCOc1ccc(N(CC(=O)c2ccccc2)C2=NCCCCC2)cc1.
What is the InChIKey of 2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone?
The InChIKey is OBXLMMYFCFVYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-26-20-14-12-19(13-15-20)24(22-11-7-4-8-16-23-22)17-21(25)18-9-5-3-6-10-18/h3,5-6,9-10,12-15H,2,4,7-8,11,16-17H2,1H3.
What are the key properties of 2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone?
2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone has a molecular weight of 350.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-phenylethanone is sourced from PubChem (CID 4751945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).