3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride

C21H31Cl3N4O — CID 119901627

IUPAC3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride
SMILESCCN1CCN(Cc2ccc(CNC(=O)c3cccc(N)c3)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H28N4O.3ClH/c1-2-24-10-12-25(13-11-24)16-18-8-6-17(7-9-18)15-23-21(26)19-4-3-5-20(22)14-19;;;/h3-9,14H,2,10-13,15-16,22H2,1H3,(H,23,26);3*1H
InChIKeyJIOXPWZOARZAHI-UHFFFAOYSA-N
MW461.87 g/mol
LogP3.60
Rot. Bonds6

About 3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride

3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride (PubChem CID 119901627) has the molecular formula C21H31Cl3N4O and a molecular weight of 461.87 g/mol. Its IUPAC name is 3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride.

Molecular Properties

Compound Name3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride
PubChem CID119901627
Molecular FormulaC21H31Cl3N4O
Molecular Weight461.87 g/mol
Exact Mass460.16
IUPAC Name3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride
SMILESCCN1CCN(Cc2ccc(CNC(=O)c3cccc(N)c3)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H28N4O.3ClH/c1-2-24-10-12-25(13-11-24)16-18-8-6-17(7-9-18)15-23-21(26)19-4-3-5-20(22)14-19;;;/h3-9,14H,2,10-13,15-16,22H2,1H3,(H,23,26);3*1H
InChIKeyJIOXPWZOARZAHI-UHFFFAOYSA-N
XLogP3.60
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.87
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119848746
N-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-fluorobenzamide
CID 78900100
3-amino-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide;hydrochloride
CID 119716935
2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide
CID 55841102
3-amino-N-[2-(1-ethylpiperidin-4-yl)ethyl]benzamide;dihydrochloride
CID 119885053
3-amino-N-[(4-cyanophenyl)methyl]benzamide
CID 54937872
3-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 119735910
3-amino-N-[[4-(diethylsulfamoyl)phenyl]methyl]benzamide;hydrochloride
CID 119691040
2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
CID 55841100
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide
CID 55664630
3-(diethylsulfamoyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17485125
3-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 54861059

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride?
The IUPAC name of 3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride (CID 119901627) is 3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride.
What is the SMILES notation for 3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride?
The canonical SMILES for 3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride is CCN1CCN(Cc2ccc(CNC(=O)c3cccc(N)c3)cc2)CC1.Cl.Cl.Cl.
What is the InChIKey of 3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride?
The InChIKey is JIOXPWZOARZAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.3ClH/c1-2-24-10-12-25(13-11-24)16-18-8-6-17(7-9-18)15-23-21(26)19-4-3-5-20(22)14-19;;;/h3-9,14H,2,10-13,15-16,22H2,1H3,(H,23,26);3*1H.
What are the key properties of 3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride?
3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride has a molecular weight of 461.87 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride is sourced from PubChem (CID 119901627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).