3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione

C22H29N3O4 — CID 4804597

IUPAC3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)c(C)n1Cc1ccco1
InChIInChI=1S/C22H29N3O4/c1-14(2)8-9-22(5)20(27)25(21(28)23-22)13-19(26)18-11-15(3)24(16(18)4)12-17-7-6-10-29-17/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H,23,28)
InChIKeyRSVGSWUQTMOUGQ-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.68
Rot. Bonds8

About 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione

3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione (PubChem CID 4804597) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
PubChem CID4804597
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)c(C)n1Cc1ccco1
InChIInChI=1S/C22H29N3O4/c1-14(2)8-9-22(5)20(27)25(21(28)23-22)13-19(26)18-11-15(3)24(16(18)4)12-17-7-6-10-29-17/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H,23,28)
InChIKeyRSVGSWUQTMOUGQ-UHFFFAOYSA-N
XLogP3.68
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 7180609
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 4804588
(5R,6R)-3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2110738
3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 112774053
(5R)-3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 41041203
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 16583784
1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626457
(5S)-3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 33292692
1-(furan-2-ylmethyl)-2,5-dimethyl-N-(5-methylhexan-2-yl)pyrrole-3-carboxamide
CID 43020705
1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
CID 7807334
3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7850141
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione (CID 4804597) is 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione is Cc1cc(C(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)c(C)n1Cc1ccco1.
What is the InChIKey of 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione?
The InChIKey is RSVGSWUQTMOUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14(2)8-9-22(5)20(27)25(21(28)23-22)13-19(26)18-11-15(3)24(16(18)4)12-17-7-6-10-29-17/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H,23,28).
What are the key properties of 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione?
3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione has a molecular weight of 399.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione is sourced from PubChem (CID 4804597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).