2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide

C15H20FN3O2 — CID 43566464

IUPAC2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide
SMILESO=C(NCCc1cccc(F)c1)C(=O)N1CCCNCC1
InChIInChI=1S/C15H20FN3O2/c16-13-4-1-3-12(11-13)5-7-18-14(20)15(21)19-9-2-6-17-8-10-19/h1,3-4,11,17H,2,5-10H2,(H,18,20)
InChIKeyHTRSXDDCHDSBPB-UHFFFAOYSA-N
MW293.34 g/mol
LogP0.31
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide (PubChem CID 43566464) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide
PubChem CID43566464
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide
SMILESO=C(NCCc1cccc(F)c1)C(=O)N1CCCNCC1
InChIInChI=1S/C15H20FN3O2/c16-13-4-1-3-12(11-13)5-7-18-14(20)15(21)19-9-2-6-17-8-10-19/h1,3-4,11,17H,2,5-10H2,(H,18,20)
InChIKeyHTRSXDDCHDSBPB-UHFFFAOYSA-N
XLogP0.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.31
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
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
N-[2-(3-fluorophenyl)ethyl]-2-piperazin-1-ylpropanamide
CID 43566424
2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide
CID 43145106
2-(azepan-1-yl)-N-[2-(3-methoxyphenyl)ethyl]-2-oxoacetamide
CID 108985455
1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one
CID 119418218
N-[2-(3-fluorophenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110882655
2-(1,4-diazepan-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 62838248
N-[2-(3-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 43566290
N-[2-(3-fluorophenyl)ethyl]-2-hydrazinyl-2-oxoacetamide
CID 43566530
N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide
CID 82095179
cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 95298659

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide (CID 43566464) is 2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide is O=C(NCCc1cccc(F)c1)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide?
The InChIKey is HTRSXDDCHDSBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c16-13-4-1-3-12(11-13)5-7-18-14(20)15(21)19-9-2-6-17-8-10-19/h1,3-4,11,17H,2,5-10H2,(H,18,20).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide has a molecular weight of 293.34 g/mol, XLogP of 0.31, 3 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-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide is sourced from PubChem (CID 43566464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).