2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide

C13H19N3O3 — CID 62522873

IUPAC2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide
SMILESCc1ccc(CNC(=O)C(=O)N2CCCNCC2)o1
InChIInChI=1S/C13H19N3O3/c1-10-3-4-11(19-10)9-15-12(17)13(18)16-7-2-5-14-6-8-16/h3-4,14H,2,5-9H2,1H3,(H,15,17)
InChIKeyNJGGVZMZJSAKRH-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.03
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide (PubChem CID 62522873) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide
PubChem CID62522873
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide
SMILESCc1ccc(CNC(=O)C(=O)N2CCCNCC2)o1
InChIInChI=1S/C13H19N3O3/c1-10-3-4-11(19-10)9-15-12(17)13(18)16-7-2-5-14-6-8-16/h3-4,14H,2,5-9H2,1H3,(H,15,17)
InChIKeyNJGGVZMZJSAKRH-UHFFFAOYSA-N
XLogP0.03
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.03
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-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 43327503
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
2-(1,4-diazepan-1-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-oxoacetamide
CID 62307548
N-[(2-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43327502
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-piperazin-1-ylpropanamide
CID 115189094
2-(1,4-diazepan-1-yl)-N-[(6-methoxy-3-pyridinyl)methyl]-2-oxoacetamide
CID 62993514
2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide
CID 43327555
2-(azetidin-3-ylidene)-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 116677677
2-(1,4-diazepan-1-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 43145090
1-methyl-N-[(5-methylfuran-2-yl)methyl]piperazine-2-carboxamide
CID 115177813
2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide
CID 115408222
methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate
CID 112617149

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide (CID 62522873) is 2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide is Cc1ccc(CNC(=O)C(=O)N2CCCNCC2)o1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide?
The InChIKey is NJGGVZMZJSAKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10-3-4-11(19-10)9-15-12(17)13(18)16-7-2-5-14-6-8-16/h3-4,14H,2,5-9H2,1H3,(H,15,17).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide has a molecular weight of 265.31 g/mol, XLogP of 0.03, 2 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-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide is sourced from PubChem (CID 62522873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).