4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide

C23H24ClN3O3 — CID 76866142

IUPAC4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)c(NC(=O)C=Cc2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C23H24ClN3O3/c1-15(2)25-23(30)17-8-11-19(24)20(14-17)26-21(28)12-7-16-5-9-18(10-6-16)27-13-3-4-22(27)29/h5-12,14-15H,3-4,13H2,1-2H3,(H,25,30)(H,26,28)
InChIKeySXHYCCPLRPKQFF-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.26
Rot. Bonds6

About 4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide

4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide (PubChem CID 76866142) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
PubChem CID76866142
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)c(NC(=O)C=Cc2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C23H24ClN3O3/c1-15(2)25-23(30)17-8-11-19(24)20(14-17)26-21(28)12-7-16-5-9-18(10-6-16)27-13-3-4-22(27)29/h5-12,14-15H,3-4,13H2,1-2H3,(H,25,30)(H,26,28)
InChIKeySXHYCCPLRPKQFF-UHFFFAOYSA-N
XLogP4.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate
CID 52548836
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46699334
(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41225197
4-(2-oxopyrrolidin-1-yl)-N-propan-2-ylbenzamide
CID 6621975
N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 76879492
(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149
(E)-N-(5-bromo-2-methoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94637515
(E)-N-(2,5-diethoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41295334
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46689489
methyl 4-chloro-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]benzoate
CID 39969691
(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 16606372

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide (CID 76866142) is 4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Cl)c(NC(=O)C=Cc2ccc(N3CCCC3=O)cc2)c1.
What is the InChIKey of 4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide?
The InChIKey is SXHYCCPLRPKQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-15(2)25-23(30)17-8-11-19(24)20(14-17)26-21(28)12-7-16-5-9-18(10-6-16)27-13-3-4-22(27)29/h5-12,14-15H,3-4,13H2,1-2H3,(H,25,30)(H,26,28).
What are the key properties of 4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide?
4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide has a molecular weight of 425.92 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 76866142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).