4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one

C12H21ClN2O2 — CID 63308674

IUPAC4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
SMILESCCC(=O)N1CCCN(C(=O)CCCCl)CC1
InChIInChI=1S/C12H21ClN2O2/c1-2-11(16)14-7-4-8-15(10-9-14)12(17)5-3-6-13/h2-10H2,1H3
InChIKeyJRSJGPOOLJERAT-UHFFFAOYSA-N
MW260.76 g/mol
LogP1.48
Rot. Bonds4

About 4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one

4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 63308674) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is 4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID63308674
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC Name4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
SMILESCCC(=O)N1CCCN(C(=O)CCCCl)CC1
InChIInChI=1S/C12H21ClN2O2/c1-2-11(16)14-7-4-8-15(10-9-14)12(17)5-3-6-13/h2-10H2,1H3
InChIKeyJRSJGPOOLJERAT-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one
CID 55004274
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
butan-2-one;1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 158896356
1-(azepan-1-yl)propan-1-one
CID 3613534
2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61041301
4-chloro-1-(3-ethoxypiperidin-1-yl)butan-1-one
CID 63308584
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
ethene;1-pyrrolidin-1-ylpropan-1-one
CID 158024233
methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one (CID 63308674) is 4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one is CCC(=O)N1CCCN(C(=O)CCCCl)CC1.
What is the InChIKey of 4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is JRSJGPOOLJERAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O2/c1-2-11(16)14-7-4-8-15(10-9-14)12(17)5-3-6-13/h2-10H2,1H3.
What are the key properties of 4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one?
4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-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 4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 63308674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).