4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride

C23H34Cl3N3 — CID 21448537

IUPAC4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride
SMILESCCN(CC)c1ccc(CC(Cc2ccc(Cl)cc2)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C23H32ClN3.2ClH/c1-3-26(4-2)22-11-7-20(8-12-22)18-23(27-15-13-25-14-16-27)17-19-5-9-21(24)10-6-19;;/h5-12,23,25H,3-4,13-18H2,1-2H3;2*1H
InChIKeyYAMQTNSZIZJOCJ-UHFFFAOYSA-N
MW458.91 g/mol
LogP5.09
Rot. Bonds8

About 4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride

4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride (PubChem CID 21448537) has the molecular formula C23H34Cl3N3 and a molecular weight of 458.91 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride
PubChem CID21448537
Molecular FormulaC23H34Cl3N3
Molecular Weight458.91 g/mol
Exact Mass457.18
IUPAC Name4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride
SMILESCCN(CC)c1ccc(CC(Cc2ccc(Cl)cc2)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C23H32ClN3.2ClH/c1-3-26(4-2)22-11-7-20(8-12-22)18-23(27-15-13-25-14-16-27)17-19-5-9-21(24)10-6-19;;/h5-12,23,25H,3-4,13-18H2,1-2H3;2*1H
InChIKeyYAMQTNSZIZJOCJ-UHFFFAOYSA-N
XLogP5.09
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(diethylamino)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171183486
4-[3-amino-2-(4-chlorophenyl)propyl]-N,N-diethylaniline
CID 82160421
1-[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]piperazine
CID 174747780
4-(4-ethylphenyl)-3-piperazin-1-ylbutanoic acid
CID 82352241
N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
CID 171279375
N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline
CID 171302840
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-N,N-diethylaniline
CID 171279366
N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline
CID 171309273
4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid
CID 82352205
1-(1-phenylhexan-2-yl)piperazine
CID 67652874
5-(diethylamino)-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171284953
N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline
CID 171279360

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride?
The IUPAC name of 4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride (CID 21448537) is 4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride?
The canonical SMILES for 4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride is CCN(CC)c1ccc(CC(Cc2ccc(Cl)cc2)N2CCNCC2)cc1.Cl.Cl.
What is the InChIKey of 4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride?
The InChIKey is YAMQTNSZIZJOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3.2ClH/c1-3-26(4-2)22-11-7-20(8-12-22)18-23(27-15-13-25-14-16-27)17-19-5-9-21(24)10-6-19;;/h5-12,23,25H,3-4,13-18H2,1-2H3;2*1H.
What are the key properties of 4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride?
4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride has a molecular weight of 458.91 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-2-piperazin-1-ylpropyl]-N,N-diethylaniline;dihydrochloride is sourced from PubChem (CID 21448537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).