4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide

C16H21Cl2N3O — CID 113103681

IUPAC4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2N3O/c1-2-6-19-16(22)21-10-8-20(9-11-21)7-5-13-3-4-14(17)12-15(13)18/h2-4,12H,1,5-11H2,(H,19,22)
InChIKeyKGRWJOGOJBKVPB-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.05
Rot. Bonds5

About 4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide

4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide (PubChem CID 113103681) has the molecular formula C16H21Cl2N3O and a molecular weight of 342.27 g/mol. Its IUPAC name is 4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide
PubChem CID113103681
Molecular FormulaC16H21Cl2N3O
Molecular Weight342.27 g/mol
Exact Mass341.11
IUPAC Name4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2N3O/c1-2-6-19-16(22)21-10-8-20(9-11-21)7-5-13-3-4-14(17)12-15(13)18/h2-4,12H,1,5-11H2,(H,19,22)
InChIKeyKGRWJOGOJBKVPB-UHFFFAOYSA-N
XLogP3.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,4-dichlorophenyl)ethyl]-N-phenylpiperazine-1-carboxamide
CID 113075230
ethyl 4-[2-(2,4-dichlorophenyl)ethyl]piperazine-1-carboxylate
CID 113075233
1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 113075198
4-[2-(4-methoxyphenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 51096013
2-N-[2-(2,4-dichlorophenyl)ethyl]-1-N-prop-2-enylcyclopropane-1,2-dicarboxamide
CID 109131098
N-prop-2-enyl-4-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboxamide
CID 113103670
N-[2-(2,4-dichlorophenyl)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108990328
2-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43390857
1-[4-[2-(2-chloro-4-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 136537667
N-[2-(2,4-dichlorophenyl)ethyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108990215
3-[2-(2,4-dichlorophenyl)ethyl-methylsulfonylamino]-N-prop-2-enylpropanamide
CID 113141417
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dichlorophenyl)methyl]-3-ethylguanidine
CID 111198108

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide (CID 113103681) is 4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide is C=CCNC(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide?
The InChIKey is KGRWJOGOJBKVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O/c1-2-6-19-16(22)21-10-8-20(9-11-21)7-5-13-3-4-14(17)12-15(13)18/h2-4,12H,1,5-11H2,(H,19,22).
What are the key properties of 4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide?
4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide has a molecular weight of 342.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichlorophenyl)ethyl]-N-prop-2-enylpiperazine-1-carboxamide is sourced from PubChem (CID 113103681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).