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

C17H30N2O3 — CID 67617639

IUPAC1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCCOCCCCN1CCCC1=O
InChIInChI=1S/C17H30N2O3/c20-16-8-2-1-3-10-19(16)13-7-15-22-14-5-4-11-18-12-6-9-17(18)21/h1-15H2
InChIKeyAHRGKEWJFAWVHG-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.20
Rot. Bonds9

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

1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one (PubChem CID 67617639) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one
PubChem CID67617639
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCCOCCCCN1CCCC1=O
InChIInChI=1S/C17H30N2O3/c20-16-8-2-1-3-10-19(16)13-7-15-22-14-5-4-11-18-12-6-9-17(18)21/h1-15H2
InChIKeyAHRGKEWJFAWVHG-UHFFFAOYSA-N
XLogP2.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.20
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-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
CID 67613855
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-[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
2-[3-(2-oxopyrrolidin-1-yl)propoxy]ethyl 2-methylprop-2-enoate
CID 139715962
1-(6-bromohexyl)azepan-2-one
CID 71348361
1-[2-[2-(3-aminopropoxy)ethoxy]ethyl]pyrrolidin-2-one
CID 71094030

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one?
The IUPAC name of 1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one (CID 67617639) is 1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one?
The canonical SMILES for 1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one is O=C1CCCCCN1CCCOCCCCN1CCCC1=O.
What is the InChIKey of 1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one?
The InChIKey is AHRGKEWJFAWVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c20-16-8-2-1-3-10-19(16)13-7-15-22-14-5-4-11-18-12-6-9-17(18)21/h1-15H2.
What are the key properties of 1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one?
1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one has a molecular weight of 310.44 g/mol, XLogP of 2.20, 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-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one is sourced from PubChem (CID 67617639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).