1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone

C20H22N2O3 — CID 39980027

IUPAC1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C20H22N2O3/c1-16(23)21-12-5-13-22(15-14-21)20(24)17-8-10-19(11-9-17)25-18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3
InChIKeyYIKZYHQTDVUFNA-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.17
Rot. Bonds3

About 1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 39980027) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID39980027
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C20H22N2O3/c1-16(23)21-12-5-13-22(15-14-21)20(24)17-8-10-19(11-9-17)25-18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3
InChIKeyYIKZYHQTDVUFNA-UHFFFAOYSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808983
(4-phenoxyphenyl)-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 71944089
2,2-dimethyl-1-[4-(4-phenoxybenzoyl)piperazin-1-yl]propan-1-one
CID 52573410
(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801
2-[4-(4-phenoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 8893050
1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805535
(4-cyclopentylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 55584193
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone (CID 39980027) is 1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is YIKZYHQTDVUFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-16(23)21-12-5-13-22(15-14-21)20(24)17-8-10-19(11-9-17)25-18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3.
What are the key properties of 1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 338.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 39980027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).