1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone

C17H24N2O4 — CID 108547755

IUPAC1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C17H24N2O4/c1-22-12-13-23-14-16(20)18-8-5-9-19(11-10-18)17(21)15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3
InChIKeyKVMYTEDBSKTZKM-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.02
Rot. Bonds6

About 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone (PubChem CID 108547755) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone
PubChem CID108547755
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C17H24N2O4/c1-22-12-13-23-14-16(20)18-8-5-9-19(11-10-18)17(21)15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3
InChIKeyKVMYTEDBSKTZKM-UHFFFAOYSA-N
XLogP1.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108547727
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108536440
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108548062
1-(azepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60716245
1-(azocan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 103601645
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
1-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 56805511
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547056
1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 67090706
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 78898605

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone (CID 108547755) is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone?
The InChIKey is KVMYTEDBSKTZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-22-12-13-23-14-16(20)18-8-5-9-19(11-10-18)17(21)15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3.
What are the key properties of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone?
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone has a molecular weight of 320.39 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 108547755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).