3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride

C18H33Cl3N4O — CID 120504407

IUPAC3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
SMILESCC(N)C(C)C(=O)NCCCN1CCN(c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H30N4O.3ClH/c1-15(16(2)19)18(23)20-9-6-10-21-11-13-22(14-12-21)17-7-4-3-5-8-17;;;/h3-5,7-8,15-16H,6,9-14,19H2,1-2H3,(H,20,23);3*1H
InChIKeyJXUCPMHLHCCMCG-UHFFFAOYSA-N
MW427.85 g/mol
LogP2.56
Rot. Bonds7

About 3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride

3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride (PubChem CID 120504407) has the molecular formula C18H33Cl3N4O and a molecular weight of 427.85 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
PubChem CID120504407
Molecular FormulaC18H33Cl3N4O
Molecular Weight427.85 g/mol
Exact Mass426.17
IUPAC Name3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
SMILESCC(N)C(C)C(=O)NCCCN1CCN(c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H30N4O.3ClH/c1-15(16(2)19)18(23)20-9-6-10-21-11-13-22(14-12-21)17-7-4-3-5-8-17;;;/h3-5,7-8,15-16H,6,9-14,19H2,1-2H3,(H,20,23);3*1H
InChIKeyJXUCPMHLHCCMCG-UHFFFAOYSA-N
XLogP2.56
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 119901943
N-[3-(4-phenylpiperazin-1-yl)propyl]-2-propan-2-ylsulfonylpropanamide
CID 55965939
(2S)-2-amino-3,3-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]butanamide
CID 119902156
3-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide;trihydrochloride
CID 119901081
3-amino-2-methyl-N-(3-piperidin-1-ylpropyl)butanamide;dihydrochloride
CID 120502610
2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
CID 55638967
2-(dimethylamino)-N-[3-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 71910704
1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 111454454
3-amino-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide;trihydrochloride
CID 119901932
(2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride
CID 119902983
2-(2-cyanophenoxy)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 46431848
3-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224470

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride?
The IUPAC name of 3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride (CID 120504407) is 3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride?
The canonical SMILES for 3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride is CC(N)C(C)C(=O)NCCCN1CCN(c2ccccc2)CC1.Cl.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride?
The InChIKey is JXUCPMHLHCCMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.3ClH/c1-15(16(2)19)18(23)20-9-6-10-21-11-13-22(14-12-21)17-7-4-3-5-8-17;;;/h3-5,7-8,15-16H,6,9-14,19H2,1-2H3,(H,20,23);3*1H.
What are the key properties of 3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride?
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride has a molecular weight of 427.85 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride is sourced from PubChem (CID 120504407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).