2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide

C14H19N3O2 — CID 43327555

IUPAC2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide
SMILESCc1ccc(NC(=O)C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C14H19N3O2/c1-11-3-5-12(6-4-11)16-13(18)14(19)17-9-2-7-15-8-10-17/h3-6,15H,2,7-10H2,1H3,(H,16,18)
InChIKeyHFISNTKORBGJQA-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.76
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide (PubChem CID 43327555) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide
PubChem CID43327555
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide
SMILESCc1ccc(NC(=O)C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C14H19N3O2/c1-11-3-5-12(6-4-11)16-13(18)14(19)17-9-2-7-15-8-10-17/h3-6,15H,2,7-10H2,1H3,(H,16,18)
InChIKeyHFISNTKORBGJQA-UHFFFAOYSA-N
XLogP0.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazepan-1-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 43327510
N-(4-chlorophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507441
2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide
CID 66356093
2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 43327572
N-(2,4-dimethylphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507375
N-(3,5-dichloro-4-methylphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 23555753
N-[3-(dimethylamino)-4-methylphenyl]-2-oxo-2-piperazin-1-ylacetamide
CID 115378763
2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide
CID 43543988
2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 43327583
2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide
CID 103586827
N-(4-methyl-3-nitrophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 43145018
N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 16771863

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide (CID 43327555) is 2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide is Cc1ccc(NC(=O)C(=O)N2CCCNCC2)cc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide?
The InChIKey is HFISNTKORBGJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-11-3-5-12(6-4-11)16-13(18)14(19)17-9-2-7-15-8-10-17/h3-6,15H,2,7-10H2,1H3,(H,16,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide has a molecular weight of 261.32 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 43327555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).