4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one

C17H31N3O3 — CID 78881730

IUPAC4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C17H31N3O3/c1-2-23-14-5-7-16(21)20-11-6-8-18(12-13-20)15-17(22)19-9-3-4-10-19/h2-15H2,1H3
InChIKeyNVVUGVZAQZAEQV-UHFFFAOYSA-N
MW325.45 g/mol
LogP0.96
Rot. Bonds7

About 4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one

4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 78881730) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID78881730
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C17H31N3O3/c1-2-23-14-5-7-16(21)20-11-6-8-18(12-13-20)15-17(22)19-9-3-4-10-19/h2-15H2,1H3
InChIKeyNVVUGVZAQZAEQV-UHFFFAOYSA-N
XLogP0.96
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one
CID 78879909
3-ethoxy-1-piperidin-1-ylpropan-1-one
CID 63184381
2-[4-(3-ethoxypropanoyl)piperazin-1-yl]acetic acid
CID 62590443
4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78876375
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
ethane;4-ethoxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 156820072
(2-oxo-2-pyrrolidin-1-ylethyl) 4-ethoxybutanoate
CID 78876077
4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
CID 170000941
6-ethoxy-1-[4-(2-methylpropyl)piperazin-1-yl]hexan-1-one
CID 166112079
2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 79204679
2-(azepan-1-yl)-1-[4-(2-propoxyethyl)piperazin-1-yl]ethanone
CID 131910093

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one (CID 78881730) is 4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one is CCOCCCC(=O)N1CCCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is NVVUGVZAQZAEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-2-23-14-5-7-16(21)20-11-6-8-18(12-13-20)15-17(22)19-9-3-4-10-19/h2-15H2,1H3.
What are the key properties of 4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one?
4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 325.45 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 78881730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).