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

C13H25N3O2 — CID 55037919

IUPAC2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide
SMILESCCCC(CC)NC(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C13H25N3O2/c1-3-6-11(4-2)15-12(17)13(18)16-9-5-7-14-8-10-16/h11,14H,3-10H2,1-2H3,(H,15,17)
InChIKeyGTGGCCKTKXTBKZ-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.50
Rot. Bonds4

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

2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide (PubChem CID 55037919) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide
PubChem CID55037919
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide
SMILESCCCC(CC)NC(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C13H25N3O2/c1-3-6-11(4-2)15-12(17)13(18)16-9-5-7-14-8-10-16/h11,14H,3-10H2,1-2H3,(H,15,17)
InChIKeyGTGGCCKTKXTBKZ-UHFFFAOYSA-N
XLogP0.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.50
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

N-octan-4-yl-2-oxo-2-piperazin-1-ylacetamide
CID 106029723
N-butan-2-yl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43145054
2-[[2-(1,4-diazepan-1-yl)-2-oxoacetyl]amino]-N-ethyl-N-methylpropanamide
CID 103112906
2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide
CID 115408222
2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide
CID 107817508
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
N-hexan-3-yl-3-methylpiperidine-3-carboxamide
CID 63134940
2-(1,4-diazepan-1-yl)-N-[(3-methylcyclopentyl)methyl]-2-oxoacetamide
CID 107414743
2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide
CID 113479277
2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide
CID 104764412
(2S)-2-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 93315595
2-(1,4-diazepan-1-yl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-oxoacetamide
CID 79234327

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide (CID 55037919) is 2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide is CCCC(CC)NC(=O)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide?
The InChIKey is GTGGCCKTKXTBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-3-6-11(4-2)15-12(17)13(18)16-9-5-7-14-8-10-16/h11,14H,3-10H2,1-2H3,(H,15,17).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide has a molecular weight of 255.36 g/mol, XLogP of 0.50, 4 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-hexan-3-yl-2-oxoacetamide is sourced from PubChem (CID 55037919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).