1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide

C16H18Cl2N2O2 — CID 42893841

IUPAC1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O2/c1-19(2)16(22)14-4-3-9-20(14)15(21)8-6-11-5-7-12(17)10-13(11)18/h5-8,10,14H,3-4,9H2,1-2H3/b8-6+
InChIKeyBHZONSJWKFEFLB-SOFGYWHQSA-N
MW341.24 g/mol
LogP3.09
Rot. Bonds3

About 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 42893841) has the molecular formula C16H18Cl2N2O2 and a molecular weight of 341.24 g/mol. Its IUPAC name is 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID42893841
Molecular FormulaC16H18Cl2N2O2
Molecular Weight341.24 g/mol
Exact Mass340.07
IUPAC Name1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O2/c1-19(2)16(22)14-4-3-9-20(14)15(21)8-6-11-5-7-12(17)10-13(11)18/h5-8,10,14H,3-4,9H2,1-2H3/b8-6+
InChIKeyBHZONSJWKFEFLB-SOFGYWHQSA-N
XLogP3.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029068
(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 79035391
1-(5-chloro-2-fluorobenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60706860
1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448
1-(5-amino-2-chlorobenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 43575372
(2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000261
(E)-3-(2,4-dichlorophenyl)-N-(2-hydroxycyclohexyl)-N-methylprop-2-enamide
CID 102635562
(E)-3-(2,4-dichlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39286283
1-(4-bromo-3-chlorobenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 80979299
1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55872162
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
(2S)-1-[2-(2,6-dichlorophenyl)acetyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136584493

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 42893841) is 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)C1CCCN1C(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is BHZONSJWKFEFLB-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2/c1-19(2)16(22)14-4-3-9-20(14)15(21)8-6-11-5-7-12(17)10-13(11)18/h5-8,10,14H,3-4,9H2,1-2H3/b8-6+.
What are the key properties of 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 341.24 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42893841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).