2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide

C24H36N4O4 — CID 55603098

IUPAC2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCOc1ccccc1N1CC(C(=O)N2CCCN(CC(=O)N(CC)CC)CC2)CC1=O
InChIInChI=1S/C24H36N4O4/c1-4-26(5-2)23(30)18-25-12-9-13-27(15-14-25)24(31)19-16-22(29)28(17-19)20-10-7-8-11-21(20)32-6-3/h7-8,10-11,19H,4-6,9,12-18H2,1-3H3
InChIKeyZQNWTHYUQBCGQU-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.84
Rot. Bonds8

About 2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide

2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (PubChem CID 55603098) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
PubChem CID55603098
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Name2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCOc1ccccc1N1CC(C(=O)N2CCCN(CC(=O)N(CC)CC)CC2)CC1=O
InChIInChI=1S/C24H36N4O4/c1-4-26(5-2)23(30)18-25-12-9-13-27(15-14-25)24(31)19-16-22(29)28(17-19)20-10-7-8-11-21(20)32-6-3/h7-8,10-11,19H,4-6,9,12-18H2,1-3H3
InChIKeyZQNWTHYUQBCGQU-UHFFFAOYSA-N
XLogP1.84
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55642105
N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 55446956
1-(2-ethoxyphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119402096
1-(2-ethoxyphenyl)-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 18886165
1-(2-ethoxyphenyl)-4-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55717950
(4R)-4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 9415361
(4R)-1-(2-ethoxyphenyl)-4-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9254687
6-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137349
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 75460850
1-(2-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 112790414
N,N-diethyl-1-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 52796180
4-(4-ethylpiperazine-1-carbonyl)-1-(2-phenoxyphenyl)pyrrolidin-2-one
CID 113190760

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (CID 55603098) is 2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is CCOc1ccccc1N1CC(C(=O)N2CCCN(CC(=O)N(CC)CC)CC2)CC1=O.
What is the InChIKey of 2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The InChIKey is ZQNWTHYUQBCGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-4-26(5-2)23(30)18-25-12-9-13-27(15-14-25)24(31)19-16-22(29)28(17-19)20-10-7-8-11-21(20)32-6-3/h7-8,10-11,19H,4-6,9,12-18H2,1-3H3.
What are the key properties of 2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide has a molecular weight of 444.58 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 55603098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).