1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone

C12H23N3O3 — CID 79281707

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C12H23N3O3/c1-11(16)14-5-3-6-15(8-7-14)12(17)10-13-4-9-18-2/h13H,3-10H2,1-2H3
InChIKeyWECRZBJDUZOLHJ-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.70
Rot. Bonds5

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone

1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone (PubChem CID 79281707) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone
PubChem CID79281707
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C12H23N3O3/c1-11(16)14-5-3-6-15(8-7-14)12(17)10-13-4-9-18-2/h13H,3-10H2,1-2H3
InChIKeyWECRZBJDUZOLHJ-UHFFFAOYSA-N
XLogP-0.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methoxyethylamino)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 79281462
2-(2-methoxyethylamino)-1-(1,4-thiazepan-4-yl)ethanone
CID 79282673
ethyl 4-[2-(2-methoxyethylamino)acetyl]piperazine-1-carboxylate
CID 71628424
2-[4-[2-(2-methoxyethylamino)acetyl]piperazin-1-yl]propanoic acid
CID 79282689
2-(2-methoxyethylamino)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119831605
1-(3,3-dimethylpiperidin-1-yl)-2-(2-methoxyethylamino)ethanone
CID 79281129
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119710383
2-(2-methoxyethylamino)-1-(4-methylpiperidin-1-yl)ethanone;hydrochloride
CID 119675101
1-(3,3-dimethylpiperidin-1-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119734708
1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119399445
1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride
CID 119399355
1-[2-(2-methoxyethylamino)acetyl]piperidine-4-carboxylic acid
CID 79280780

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone (CID 79281707) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone is COCCNCC(=O)N1CCCN(C(C)=O)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone?
The InChIKey is WECRZBJDUZOLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-11(16)14-5-3-6-15(8-7-14)12(17)10-13-4-9-18-2/h13H,3-10H2,1-2H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone has a molecular weight of 257.33 g/mol, XLogP of -0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone is sourced from PubChem (CID 79281707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).