(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide

C20H18Cl2N2O2 — CID 8589365

IUPAC(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H18Cl2N2O2/c21-17-3-1-4-18(22)16(17)10-11-19(25)23-13-14-6-8-15(9-7-14)24-12-2-5-20(24)26/h1,3-4,6-11H,2,5,12-13H2,(H,23,25)/b11-10+
InChIKeyRPETUUOYSWLUHN-ZHACJKMWSA-N
MW389.28 g/mol
LogP4.45
Rot. Bonds5

About (E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide

(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 8589365) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID8589365
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Name(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H18Cl2N2O2/c21-17-3-1-4-18(22)16(17)10-11-19(25)23-13-14-6-8-15(9-7-14)24-12-2-5-20(24)26/h1,3-4,6-11H,2,5,12-13H2,(H,23,25)/b11-10+
InChIKeyRPETUUOYSWLUHN-ZHACJKMWSA-N
XLogP4.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 39002604
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 46616368
(E)-3-(5-methylthiophen-2-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589449
methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
CID 17438984
(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 46461930
(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 26709613
(E)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-quinoxalin-2-ylprop-2-enamide
CID 27172047
3-(2,3-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 38932202
2-chloro-N-[2-oxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]ethyl]benzamide
CID 8589010
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26050554
4-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589075
(E)-3-(2,6-dichlorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]prop-2-enamide
CID 46424777

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide (CID 8589365) is (E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is RPETUUOYSWLUHN-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c21-17-3-1-4-18(22)16(17)10-11-19(25)23-13-14-6-8-15(9-7-14)24-12-2-5-20(24)26/h1,3-4,6-11H,2,5,12-13H2,(H,23,25)/b11-10+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide?
(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 389.28 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 8589365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).