(2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride

C17H30Cl4N4O — CID 119902983

IUPAC(2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride
SMILESCC[C@H](N)C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C17H27ClN4O.3ClH/c1-2-16(19)17(23)20-7-4-8-21-9-11-22(12-10-21)15-6-3-5-14(18)13-15;;;/h3,5-6,13,16H,2,4,7-12,19H2,1H3,(H,20,23);3*1H/t16-;;;/m0.../s1
InChIKeyAXHKYYBIUHTNPG-OKUPDQQSSA-N
MW448.27 g/mol
LogP2.97
Rot. Bonds7

About (2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride

(2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride (PubChem CID 119902983) has the molecular formula C17H30Cl4N4O and a molecular weight of 448.27 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride
PubChem CID119902983
Molecular FormulaC17H30Cl4N4O
Molecular Weight448.27 g/mol
Exact Mass446.12
IUPAC Name(2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride
SMILESCC[C@H](N)C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C17H27ClN4O.3ClH/c1-2-16(19)17(23)20-7-4-8-21-9-11-22(12-10-21)15-6-3-5-14(18)13-15;;;/h3,5-6,13,16H,2,4,7-12,19H2,1H3,(H,20,23);3*1H/t16-;;;/m0.../s1
InChIKeyAXHKYYBIUHTNPG-OKUPDQQSSA-N
XLogP2.97
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride 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

2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methylpropanamide
CID 119902978
(2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride
CID 119903725
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111805444
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 15989718
4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]butanamide;trihydrochloride
CID 119903745
(2S)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
CID 92706831
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidine-3-carboxamide
CID 119902990
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111763348
(2R)-2-(3-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 28564718

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride (CID 119902983) is (2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride is CC[C@H](N)C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride?
The InChIKey is AXHKYYBIUHTNPG-OKUPDQQSSA-N. The full InChI is InChI=1S/C17H27ClN4O.3ClH/c1-2-16(19)17(23)20-7-4-8-21-9-11-22(12-10-21)15-6-3-5-14(18)13-15;;;/h3,5-6,13,16H,2,4,7-12,19H2,1H3,(H,20,23);3*1H/t16-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride?
(2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride has a molecular weight of 448.27 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride is sourced from PubChem (CID 119902983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).