1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one

C18H32N2O3 — CID 67613855

IUPAC1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
SMILESO=C1CCCCN1CCCCOCCCN1CCCCCC1=O
InChIInChI=1S/C18H32N2O3/c21-17-9-2-1-4-11-20(17)14-8-16-23-15-7-6-13-19-12-5-3-10-18(19)22/h1-16H2
InChIKeyAZOUMTLYCOBCCT-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.59
Rot. Bonds9

About 1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one

1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one (PubChem CID 67613855) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
PubChem CID67613855
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
SMILESO=C1CCCCN1CCCCOCCCN1CCCCCC1=O
InChIInChI=1S/C18H32N2O3/c21-17-9-2-1-4-11-20(17)14-8-16-23-15-7-6-13-19-12-5-3-10-18(19)22/h1-16H2
InChIKeyAZOUMTLYCOBCCT-UHFFFAOYSA-N
XLogP2.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one
CID 159014559
1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one
CID 67617639
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562
1-[4-[3-(2-oxopyrrolidin-1-yl)propoxy]butyl]pyrrolidin-2-one
CID 67634239
1-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]azepan-2-one
CID 67625232
1-[4-[(2-oxopyrrolidin-1-yl)methoxy]butyl]azepan-2-one
CID 67979069
1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;bis(1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one);1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one;1-[(2-oxopiperidin-1-yl)methoxymethyl]piperidin-2-one;1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]piperidin-2-one;1-[4-[4-(2-oxopyrrolidin-1-yl)butoxy]butyl]pyrrolidin-2-one;1-[4-[(2-oxopyrrolidin-1-yl)methoxy]butyl]pyrrolidin-2-one;1-[2-[(2-oxopyrrolidin-1-yl)methoxy]ethyl]pyrrolidin-2-one;1-[(2-oxopyrrolidin-1-yl)methoxymethyl]pyrrolidin-2-one;1-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]propyl]pyrrolidin-2-one
CID 160575603
1-[4-[(2-oxopiperidin-1-yl)methoxy]butyl]piperidin-2-one
CID 57384624
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-(6-bromohexyl)azepan-2-one
CID 71348361
1-(3-chloropropyl)azepan-2-one
CID 14811847
4-(2-oxoazepan-1-yl)butanamide
CID 90945049

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one?
The IUPAC name of 1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one (CID 67613855) is 1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one?
The canonical SMILES for 1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one is O=C1CCCCN1CCCCOCCCN1CCCCCC1=O.
What is the InChIKey of 1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one?
The InChIKey is AZOUMTLYCOBCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c21-17-9-2-1-4-11-20(17)14-8-16-23-15-7-6-13-19-12-5-3-10-18(19)22/h1-16H2.
What are the key properties of 1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one?
1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one has a molecular weight of 324.47 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one is sourced from PubChem (CID 67613855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).