2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide

C15H21N3O2 — CID 43327572

IUPAC2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
SMILESCc1cccc(NC(=O)C(=O)N2CCCNCC2)c1C
InChIInChI=1S/C15H21N3O2/c1-11-5-3-6-13(12(11)2)17-14(19)15(20)18-9-4-7-16-8-10-18/h3,5-6,16H,4,7-10H2,1-2H3,(H,17,19)
InChIKeyRLBVVEWATXPMEF-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.06
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide (PubChem CID 43327572) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
PubChem CID43327572
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
SMILESCc1cccc(NC(=O)C(=O)N2CCCNCC2)c1C
InChIInChI=1S/C15H21N3O2/c1-11-5-3-6-13(12(11)2)17-14(19)15(20)18-9-4-7-16-8-10-18/h3,5-6,16H,4,7-10H2,1-2H3,(H,17,19)
InChIKeyRLBVVEWATXPMEF-UHFFFAOYSA-N
XLogP1.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.06
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-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 47335483
2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 43327583
2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
CID 47335495
2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide
CID 103586827
2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide
CID 43327555
N-(2,4-dimethylphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507375
N-(2,3-dimethylphenyl)-2-piperazin-1-ylpropanamide
CID 43130569
2-(4-benzylpiperidin-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902552
N-(2,5-dichloro-4-methylphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 104727779
2-(1,4-diazepan-1-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 43327510
2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide
CID 66356093
N-(2-cyano-3-fluorophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 43580810

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide (CID 43327572) is 2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide is Cc1cccc(NC(=O)C(=O)N2CCCNCC2)c1C.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide?
The InChIKey is RLBVVEWATXPMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11-5-3-6-13(12(11)2)17-14(19)15(20)18-9-4-7-16-8-10-18/h3,5-6,16H,4,7-10H2,1-2H3,(H,17,19).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide has a molecular weight of 275.35 g/mol, XLogP of 1.06, 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-(2,3-dimethylphenyl)-2-oxoacetamide is sourced from PubChem (CID 43327572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).