N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide

C21H28N4O — CID 119548776

IUPACN-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2cccc(C(=O)NCCc3ccc(N)cc3)c2)CC1
InChIInChI=1S/C21H28N4O/c1-24-11-13-25(14-12-24)16-18-3-2-4-19(15-18)21(26)23-10-9-17-5-7-20(22)8-6-17/h2-8,15H,9-14,16,22H2,1H3,(H,23,26)
InChIKeySDACRGBSJHULAS-UHFFFAOYSA-N
MW352.48 g/mol
LogP1.99
Rot. Bonds6

About N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 119548776) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID119548776
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2cccc(C(=O)NCCc3ccc(N)cc3)c2)CC1
InChIInChI=1S/C21H28N4O/c1-24-11-13-25(14-12-24)16-18-3-2-4-19(15-18)21(26)23-10-9-17-5-7-20(22)8-6-17/h2-8,15H,9-14,16,22H2,1H3,(H,23,26)
InChIKeySDACRGBSJHULAS-UHFFFAOYSA-N
XLogP1.99
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminobutyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119497673
N-[2-(ethylamino)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119507486
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 99957182
3-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 54861059
N-(3-amino-2-methylpropyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119995787
N-[2-(4-aminophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide;dihydrochloride
CID 119549443
N-(1-amino-2-methylpropan-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 119523575
N-(4-aminocyclohexyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119477158
N-(2-aminoethyl)-3-[(4-methylpiperazin-1-yl)methyl]-N-(2-phenylethyl)benzamide;dihydrochloride
CID 120884829
N-[2-(4-aminophenyl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 119549268
N-[2-(methylamino)ethyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119503445
N-[2-(4-aminophenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 119548405

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 119548776) is N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2cccc(C(=O)NCCc3ccc(N)cc3)c2)CC1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is SDACRGBSJHULAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-24-11-13-25(14-12-24)16-18-3-2-4-19(15-18)21(26)23-10-9-17-5-7-20(22)8-6-17/h2-8,15H,9-14,16,22H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 352.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 119548776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).