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

C14H19N3O2 — CID 43144985

IUPACN-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
SMILESO=C(NCc1ccccc1)C(=O)N1CCCNCC1
InChIInChI=1S/C14H19N3O2/c18-13(16-11-12-5-2-1-3-6-12)14(19)17-9-4-7-15-8-10-17/h1-3,5-6,15H,4,7-11H2,(H,16,18)
InChIKeyQUEUIYNIZKAGKJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.12
Rot. Bonds2

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

N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide (PubChem CID 43144985) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
PubChem CID43144985
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC NameN-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
SMILESO=C(NCc1ccccc1)C(=O)N1CCCNCC1
InChIInChI=1S/C14H19N3O2/c18-13(16-11-12-5-2-1-3-6-12)14(19)17-9-4-7-15-8-10-17/h1-3,5-6,15H,4,7-11H2,(H,16,18)
InChIKeyQUEUIYNIZKAGKJ-UHFFFAOYSA-N
XLogP0.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.12
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-(2-phenylethyl)acetamide
CID 43145090
2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 43327503
N-[(2-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43327502
2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide
CID 43145106
2-(1,4-diazepan-1-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-oxoacetamide
CID 62307548
2-(1,4-diazepan-1-yl)-N-[(6-methoxy-3-pyridinyl)methyl]-2-oxoacetamide
CID 62993514
2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide
CID 62522873
2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide
CID 43566464
N-benzyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108508950
2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide
CID 64526128
2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide
CID 115408222
2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 43327583

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide?
The IUPAC name of N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide (CID 43144985) is N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide?
The canonical SMILES for N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide is O=C(NCc1ccccc1)C(=O)N1CCCNCC1.
What is the InChIKey of N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide?
The InChIKey is QUEUIYNIZKAGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-13(16-11-12-5-2-1-3-6-12)14(19)17-9-4-7-15-8-10-17/h1-3,5-6,15H,4,7-11H2,(H,16,18).
What are the key properties of N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide?
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide has a molecular weight of 261.32 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide is sourced from PubChem (CID 43144985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).