4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline

C21H27ClN3+ — CID 7440950

IUPAC4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H26ClN3/c1-23(2)20-10-8-18(9-11-20)5-4-12-24-13-15-25(16-14-24)21-7-3-6-19(22)17-21/h3-11,17H,12-16H2,1-2H3/p+1/b5-4+
InChIKeyUCLMSDMQRMSBKB-SNAWJCMRSA-O
MW356.92 g/mol
LogP2.82
Rot. Bonds5

About 4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline

4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline (PubChem CID 7440950) has the molecular formula C21H27ClN3+ and a molecular weight of 356.92 g/mol. Its IUPAC name is 4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline
PubChem CID7440950
Molecular FormulaC21H27ClN3+
Molecular Weight356.92 g/mol
Exact Mass356.19
IUPAC Name4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H26ClN3/c1-23(2)20-10-8-18(9-11-20)5-4-12-24-13-15-25(16-14-24)21-7-3-6-19(22)17-21/h3-11,17H,12-16H2,1-2H3/p+1/b5-4+
InChIKeyUCLMSDMQRMSBKB-SNAWJCMRSA-O
XLogP2.82
TPSA10.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
CID 1180952
4-[5-(4-chlorophenyl)penta-1,4-dienyl]-N,N-dimethylaniline
CID 58649433
1-(2-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6938282
1-(2,5-dichlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6200212
N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621564
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-cyclohexyl-N-methylacetamide
CID 7417962
1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium
CID 6938406
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8669668
1-(3-chlorophenyl)azonane
CID 145391535
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide
CID 8529946

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline (CID 7440950) is 4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline?
The InChIKey is UCLMSDMQRMSBKB-SNAWJCMRSA-O. The full InChI is InChI=1S/C21H26ClN3/c1-23(2)20-10-8-18(9-11-20)5-4-12-24-13-15-25(16-14-24)21-7-3-6-19(22)17-21/h3-11,17H,12-16H2,1-2H3/p+1/b5-4+.
What are the key properties of 4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline?
4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline has a molecular weight of 356.92 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline is sourced from PubChem (CID 7440950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).