1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone

C17H24ClN3O3 — CID 119747878

IUPAC1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3O3/c1-24-11-6-19-13-16(22)20-7-3-8-21(10-9-20)17(23)14-4-2-5-15(18)12-14/h2,4-5,12,19H,3,6-11,13H2,1H3
InChIKeyMGUZZNKJYZFEIO-UHFFFAOYSA-N
MW353.85 g/mol
LogP1.25
Rot. Bonds6

About 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone

1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone (PubChem CID 119747878) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone
PubChem CID119747878
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3O3/c1-24-11-6-19-13-16(22)20-7-3-8-21(10-9-20)17(23)14-4-2-5-15(18)12-14/h2,4-5,12,19H,3,6-11,13H2,1H3
InChIKeyMGUZZNKJYZFEIO-UHFFFAOYSA-N
XLogP1.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.25
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

1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119727506
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119710383
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119678902
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119747837
2-(2-methoxyethylamino)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 79281462
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120984969
1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119399445
4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811621
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119703804
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone?
The IUPAC name of 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone (CID 119747878) is 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone.
What is the SMILES notation for 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone?
The canonical SMILES for 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone is COCCNCC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone?
The InChIKey is MGUZZNKJYZFEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-24-11-6-19-13-16(22)20-7-3-8-21(10-9-20)17(23)14-4-2-5-15(18)12-14/h2,4-5,12,19H,3,6-11,13H2,1H3.
What are the key properties of 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone?
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone has a molecular weight of 353.85 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone is sourced from PubChem (CID 119747878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).