5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride

C17H31Cl3N4O — CID 120647882

IUPAC5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride
SMILESCCN1CCN(CCCNC(=O)c2cc(N)ccc2C)CC1.Cl.Cl.Cl
InChIInChI=1S/C17H28N4O.3ClH/c1-3-20-9-11-21(12-10-20)8-4-7-19-17(22)16-13-15(18)6-5-14(16)2;;;/h5-6,13H,3-4,7-12,18H2,1-2H3,(H,19,22);3*1H
InChIKeyRTNRTVQHJOZEIS-UHFFFAOYSA-N
MW413.82 g/mol
LogP2.60
Rot. Bonds6

About 5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride

5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride (PubChem CID 120647882) has the molecular formula C17H31Cl3N4O and a molecular weight of 413.82 g/mol. Its IUPAC name is 5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride.

Molecular Properties

Compound Name5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride
PubChem CID120647882
Molecular FormulaC17H31Cl3N4O
Molecular Weight413.82 g/mol
Exact Mass412.16
IUPAC Name5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride
SMILESCCN1CCN(CCCNC(=O)c2cc(N)ccc2C)CC1.Cl.Cl.Cl
InChIInChI=1S/C17H28N4O.3ClH/c1-3-20-9-11-21(12-10-20)8-4-7-19-17(22)16-13-15(18)6-5-14(16)2;;;/h5-6,13H,3-4,7-12,18H2,1-2H3,(H,19,22);3*1H
InChIKeyRTNRTVQHJOZEIS-UHFFFAOYSA-N
XLogP2.60
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;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

2,5-dichloro-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 47029242
5-(benzylsulfamoyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide
CID 55660200
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
5-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbenzamide
CID 120647871
5-amino-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-methylbenzamide
CID 120642594
2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107029176
5-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-methylbenzamide
CID 120647841
5-amino-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylbenzamide
CID 61289684
2,4-diamino-N-(3-morpholin-4-ylpropyl)benzamide
CID 61092801
2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502
5-amino-2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 120647867
5-amino-2-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzamide;dihydrochloride
CID 120647272

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride?
The IUPAC name of 5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride (CID 120647882) is 5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride.
What is the SMILES notation for 5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride?
The canonical SMILES for 5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride is CCN1CCN(CCCNC(=O)c2cc(N)ccc2C)CC1.Cl.Cl.Cl.
What is the InChIKey of 5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride?
The InChIKey is RTNRTVQHJOZEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.3ClH/c1-3-20-9-11-21(12-10-20)8-4-7-19-17(22)16-13-15(18)6-5-14(16)2;;;/h5-6,13H,3-4,7-12,18H2,1-2H3,(H,19,22);3*1H.
What are the key properties of 5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride?
5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride has a molecular weight of 413.82 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride is sourced from PubChem (CID 120647882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).