N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride

C19H33Cl2N3 — CID 171279375

IUPACN,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc(N(CC)CC)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C19H31N3.2ClH/c1-5-21(6-2)18-9-7-17(8-10-18)19(15-16(3)4)22-13-11-20-12-14-22;;/h7-10,19-20H,3,5-6,11-15H2,1-2,4H3;2*1H/t19-;;/m0../s1
InChIKeyXEIUYQBUCPDLHZ-TXEPZDRESA-N
MW374.40 g/mol
LogP4.29
Rot. Bonds7

About N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride

N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride (PubChem CID 171279375) has the molecular formula C19H33Cl2N3 and a molecular weight of 374.40 g/mol. Its IUPAC name is N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
PubChem CID171279375
Molecular FormulaC19H33Cl2N3
Molecular Weight374.40 g/mol
Exact Mass373.21
IUPAC NameN,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc(N(CC)CC)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C19H31N3.2ClH/c1-5-21(6-2)18-9-7-17(8-10-18)19(15-16(3)4)22-13-11-20-12-14-22;;/h7-10,19-20H,3,5-6,11-15H2,1-2,4H3;2*1H/t19-;;/m0../s1
InChIKeyXEIUYQBUCPDLHZ-TXEPZDRESA-N
XLogP4.29
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-(diethylamino)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171183486
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206
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
1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171292352
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875
2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171293650

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride?
The IUPAC name of N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride (CID 171279375) is N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride.
What is the SMILES notation for N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride?
The canonical SMILES for N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride is C=C(C)C[C@@H](c1ccc(N(CC)CC)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride?
The InChIKey is XEIUYQBUCPDLHZ-TXEPZDRESA-N. The full InChI is InChI=1S/C19H31N3.2ClH/c1-5-21(6-2)18-9-7-17(8-10-18)19(15-16(3)4)22-13-11-20-12-14-22;;/h7-10,19-20H,3,5-6,11-15H2,1-2,4H3;2*1H/t19-;;/m0../s1.
What are the key properties of N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride?
N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride has a molecular weight of 374.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride is sourced from PubChem (CID 171279375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).