1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one

C12H21ClN2O2 — CID 55004274

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one
SMILESCC(=O)N1CCCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C12H21ClN2O2/c1-11(16)14-7-4-8-15(10-9-14)12(17)5-2-3-6-13/h2-10H2,1H3
InChIKeyCKJPYZWDUATPRA-UHFFFAOYSA-N
MW260.76 g/mol
LogP1.48
Rot. Bonds4

About 1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one

1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one (PubChem CID 55004274) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one
PubChem CID55004274
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one
SMILESCC(=O)N1CCCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C12H21ClN2O2/c1-11(16)14-7-4-8-15(10-9-14)12(17)5-2-3-6-13/h2-10H2,1H3
InChIKeyCKJPYZWDUATPRA-UHFFFAOYSA-N
XLogP1.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 63308674
2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 60948570
1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one
CID 61430483
5-chloro-1-(4-methylazepan-1-yl)pentan-1-one
CID 63623010
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
5-chloro-1-[4-(2-hydroxyethyl)piperazin-1-yl]pentan-1-one
CID 43578875
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one
CID 55003112
1-(azetidin-1-yl)ethanone
CID 14061673
5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one
CID 62986786
5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one
CID 107390996
1-(4-acetylpiperazin-1-yl)-6-(dimethylamino)hexan-1-one;ethane
CID 165146140

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one (CID 55004274) is 1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one is CC(=O)N1CCCN(C(=O)CCCCCl)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one?
The InChIKey is CKJPYZWDUATPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O2/c1-11(16)14-7-4-8-15(10-9-14)12(17)5-2-3-6-13/h2-10H2,1H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one?
1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one has a molecular weight of 260.76 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one is sourced from PubChem (CID 55004274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).