4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

C20H22N2O3 — CID 110618198

IUPAC4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(/C=C/C(=O)N2CCC(c3ccco3)C2)cc1
InChIInChI=1S/C20H22N2O3/c1-21(2)20(24)16-8-5-15(6-9-16)7-10-19(23)22-12-11-17(14-22)18-4-3-13-25-18/h3-10,13,17H,11-12,14H2,1-2H3/b10-7+
InChIKeyYSLZWINAVJZXTC-JXMROGBWSA-N
MW338.41 g/mol
LogP3.01
Rot. Bonds4

About 4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (PubChem CID 110618198) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
PubChem CID110618198
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(/C=C/C(=O)N2CCC(c3ccco3)C2)cc1
InChIInChI=1S/C20H22N2O3/c1-21(2)20(24)16-8-5-15(6-9-16)7-10-19(23)22-12-11-17(14-22)18-4-3-13-25-18/h3-10,13,17H,11-12,14H2,1-2H3/b10-7+
InChIKeyYSLZWINAVJZXTC-JXMROGBWSA-N
XLogP3.01
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)pyrrolidine-1-carboxamide
CID 131041480
4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300680
(E)-3-(4-chlorophenyl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 90632321
methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate
CID 110667373
3-[4-(dimethylamino)phenyl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028578
(3S)-3-(furan-2-yl)pyrrolidine-1-carbothioamide
CID 134368012
1-(4-fluorophenyl)-5-[3-(furan-2-yl)pyrrolidin-1-yl]pentane-1,5-dione
CID 110421538
(3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 110424514
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941838
(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
CID 81469240
4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 76941839
[3-(furan-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 110603786

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (CID 110618198) is 4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(/C=C/C(=O)N2CCC(c3ccco3)C2)cc1.
What is the InChIKey of 4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The InChIKey is YSLZWINAVJZXTC-JXMROGBWSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-21(2)20(24)16-8-5-15(6-9-16)7-10-19(23)22-12-11-17(14-22)18-4-3-13-25-18/h3-10,13,17H,11-12,14H2,1-2H3/b10-7+.
What are the key properties of 4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide has a molecular weight of 338.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 110618198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).