3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one

C26H39N3O3 — CID 58425035

IUPAC3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one
SMILES[H]/N=C1\CC(CCCC)(CCCC)C(=O)N1CCC1CCN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C26H39N3O3/c1-3-5-14-26(15-6-4-2)18-23(27)29(25(26)31)17-13-21-12-16-28(19-21)24(30)20-32-22-10-8-7-9-11-22/h7-11,21,27H,3-6,12-20H2,1-2H3/b27-23+
InChIKeyGZSGSUPCHXRTOR-SLEBQGDGSA-N
MW441.62 g/mol
LogP4.88
Rot. Bonds12

About 3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one

3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one (PubChem CID 58425035) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one
PubChem CID58425035
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one
SMILES[H]/N=C1\CC(CCCC)(CCCC)C(=O)N1CCC1CCN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C26H39N3O3/c1-3-5-14-26(15-6-4-2)18-23(27)29(25(26)31)17-13-21-12-16-28(19-21)24(30)20-32-22-10-8-7-9-11-22/h7-11,21,27H,3-6,12-20H2,1-2H3/b27-23+
InChIKeyGZSGSUPCHXRTOR-SLEBQGDGSA-N
XLogP4.88
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 119483421
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-phenoxyethanone
CID 98782089
1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone
CID 80661274
2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one
CID 59262565
1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone
CID 124831033
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazolidin-4-one
CID 143244359

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one (CID 58425035) is 3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one is [H]/N=C1\CC(CCCC)(CCCC)C(=O)N1CCC1CCN(C(=O)COc2ccccc2)C1.
What is the InChIKey of 3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one?
The InChIKey is GZSGSUPCHXRTOR-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-3-5-14-26(15-6-4-2)18-23(27)29(25(26)31)17-13-21-12-16-28(19-21)24(30)20-32-22-10-8-7-9-11-22/h7-11,21,27H,3-6,12-20H2,1-2H3/b27-23+.
What are the key properties of 3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one?
3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one has a molecular weight of 441.62 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-5-imino-1-[2-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 58425035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).