2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide

C12H23N3O3 — CID 104764412

IUPAC2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide
SMILESCOC(C)(C)CNC(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C12H23N3O3/c1-12(2,18-3)9-14-10(16)11(17)15-7-4-5-13-6-8-15/h13H,4-9H2,1-3H3,(H,14,16)
InChIKeyYHOGBROWDQCDHV-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.65
Rot. Bonds3

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

2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide (PubChem CID 104764412) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide
PubChem CID104764412
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide
SMILESCOC(C)(C)CNC(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C12H23N3O3/c1-12(2,18-3)9-14-10(16)11(17)15-7-4-5-13-6-8-15/h13H,4-9H2,1-3H3,(H,14,16)
InChIKeyYHOGBROWDQCDHV-UHFFFAOYSA-N
XLogP-0.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide
CID 113479277
2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide
CID 115408222
N-(2-hydroxy-2-methylpropyl)-2-oxo-2-piperidin-1-ylacetamide
CID 176960450
2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 43327503
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
N-(2-cyclohexyloxyethyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 63832479
N-butan-2-yl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43145054
2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide
CID 107817508
[2-(1,4-diazepan-1-yl)-2-oxoethyl] N-ethylcarbamate
CID 155126002
2-(1,4-diazepan-1-yl)-N-[(3-methylcyclopentyl)methyl]-2-oxoacetamide
CID 107414743
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
N-(2-methylpropyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507132

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide (CID 104764412) is 2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide is COC(C)(C)CNC(=O)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide?
The InChIKey is YHOGBROWDQCDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,18-3)9-14-10(16)11(17)15-7-4-5-13-6-8-15/h13H,4-9H2,1-3H3,(H,14,16).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide has a molecular weight of 257.33 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide is sourced from PubChem (CID 104764412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).