3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide

C15H18Cl2N2O2 — CID 108952754

IUPAC3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCCCCC1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C15H18Cl2N2O2/c16-11-6-5-7-12(17)15(11)18-13(20)10-14(21)19-8-3-1-2-4-9-19/h5-7H,1-4,8-10H2,(H,18,20)
InChIKeyUFSQIIAFLNVIJF-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.72
Rot. Bonds3

About 3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide

3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide (PubChem CID 108952754) has the molecular formula C15H18Cl2N2O2 and a molecular weight of 329.23 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide
PubChem CID108952754
Molecular FormulaC15H18Cl2N2O2
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCCCCC1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C15H18Cl2N2O2/c16-11-6-5-7-12(17)15(11)18-13(20)10-14(21)19-8-3-1-2-4-9-19/h5-7H,1-4,8-10H2,(H,18,20)
InChIKeyUFSQIIAFLNVIJF-UHFFFAOYSA-N
XLogP3.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dichlorophenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942484
N-(2,6-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108952397
3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide
CID 108952689
3-(2,6-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013917
N-(4-chlorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942039
N-(2,6-dichlorophenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 3450597
N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
N-(3-chloro-4-methylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942043
N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide
CID 108952717
N-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942414
N-(2,6-dichloro-3-pyridinyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 142710223
N-(3-acetylphenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942443

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide?
The IUPAC name of 3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide (CID 108952754) is 3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide?
The canonical SMILES for 3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide is O=C(CC(=O)N1CCCCCC1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide?
The InChIKey is UFSQIIAFLNVIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O2/c16-11-6-5-7-12(17)15(11)18-13(20)10-14(21)19-8-3-1-2-4-9-19/h5-7H,1-4,8-10H2,(H,18,20).
What are the key properties of 3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide?
3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide has a molecular weight of 329.23 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide is sourced from PubChem (CID 108952754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).