2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide

C16H31N3O2 — CID 107817508

IUPAC2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide
SMILESCC(C)CCCCCCNC(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C16H31N3O2/c1-14(2)8-5-3-4-6-10-18-15(20)16(21)19-12-7-9-17-11-13-19/h14,17H,3-13H2,1-2H3,(H,18,20)
InChIKeyBPCMIPGXEVRSNU-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.53
Rot. Bonds7

About 2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide (PubChem CID 107817508) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide
PubChem CID107817508
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide
SMILESCC(C)CCCCCCNC(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C16H31N3O2/c1-14(2)8-5-3-4-6-10-18-15(20)16(21)19-12-7-9-17-11-13-19/h14,17H,3-13H2,1-2H3,(H,18,20)
InChIKeyBPCMIPGXEVRSNU-UHFFFAOYSA-N
XLogP1.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)acetamide
CID 62839599
N-(2-methylpropyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507132
2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide
CID 115408222
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-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-oxoacetamide
CID 62040951
2-(1,4-diazepan-1-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 43145090
2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide
CID 104764412
2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide
CID 113479277
2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide
CID 55037919
2-(7-methyloctylamino)-2-oxoacetic acid
CID 104766982
2-(1,4-diazepan-1-yl)-N-[2-(oxan-2-yl)ethyl]-2-oxoacetamide
CID 106000350

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide (CID 107817508) is 2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide is CC(C)CCCCCCNC(=O)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide?
The InChIKey is BPCMIPGXEVRSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-14(2)8-5-3-4-6-10-18-15(20)16(21)19-12-7-9-17-11-13-19/h14,17H,3-13H2,1-2H3,(H,18,20).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide has a molecular weight of 297.44 g/mol, XLogP of 1.53, 7 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-(7-methyloctyl)-2-oxoacetamide is sourced from PubChem (CID 107817508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).