1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone

C15H22N2O3 — CID 119414051

IUPAC1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1cccc(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C15H22N2O3/c1-19-10-11-20-14-5-2-4-13(12-14)15(18)17-8-3-6-16-7-9-17/h2,4-5,12,16H,3,6-11H2,1H3
InChIKeyHJRXLMMLQPKNJE-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.15
Rot. Bonds5

About 1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone

1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone (PubChem CID 119414051) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
PubChem CID119414051
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1cccc(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C15H22N2O3/c1-19-10-11-20-14-5-2-4-13(12-14)15(18)17-8-3-6-16-7-9-17/h2,4-5,12,16H,3,6-11H2,1H3
InChIKeyHJRXLMMLQPKNJE-UHFFFAOYSA-N
XLogP1.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-ethoxyphenyl)-piperazin-1-ylmethanone
CID 39255484
[3-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401618
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 124589051
1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride
CID 119414799
[3-[2-(3-chlorophenyl)ethoxy]phenyl]-piperazin-1-ylmethanone
CID 58347598
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119417714
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 120657701
[4-(3-methoxypropoxy)phenyl]-piperazin-1-ylmethanone
CID 119401946
[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 126818930
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
3-(2-methoxyethoxy)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119444759

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone (CID 119414051) is 1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone is COCCOc1cccc(C(=O)N2CCCNCC2)c1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone?
The InChIKey is HJRXLMMLQPKNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-19-10-11-20-14-5-2-4-13(12-14)15(18)17-8-3-6-16-7-9-17/h2,4-5,12,16H,3,6-11H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone?
1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 278.35 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 119414051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).