ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H29N3O5 — CID 51309764

IUPACethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCC1(CCC)NC(=O)N(CC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)C1=O
InChIInChI=1S/C20H29N3O5/c1-6-9-20(10-7-2)18(26)23(19(27)22-20)11-14(24)15-12(4)16(21-13(15)5)17(25)28-8-3/h21H,6-11H2,1-5H3,(H,22,27)
InChIKeyWEGFAOPEVOCZLG-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.88
Rot. Bonds9

About ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 51309764) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID51309764
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nameethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCC1(CCC)NC(=O)N(CC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)C1=O
InChIInChI=1S/C20H29N3O5/c1-6-9-20(10-7-2)18(26)23(19(27)22-20)11-14(24)15-12(4)16(21-13(15)5)17(25)28-8-3/h21H,6-11H2,1-5H3,(H,22,27)
InChIKeyWEGFAOPEVOCZLG-UHFFFAOYSA-N
XLogP2.88
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617395
ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55485611
ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46507981
3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 2579840
ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 71685570
ethyl 5-[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7916666
ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 46484691
ethyl 5-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2423832
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16601577
ethyl 5-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7618445
3-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 42984126

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 51309764) is ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCCC1(CCC)NC(=O)N(CC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)C1=O.
What is the InChIKey of ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is WEGFAOPEVOCZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-6-9-20(10-7-2)18(26)23(19(27)22-20)11-14(24)15-12(4)16(21-13(15)5)17(25)28-8-3/h21H,6-11H2,1-5H3,(H,22,27).
What are the key properties of ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 51309764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).