3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide

C23H32FN5O — CID 68631283

IUPAC3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide
SMILESCN(C)CCN1CCN(c2ccc(C(=O)NCCc3ccccc3F)cc2N)CC1
InChIInChI=1S/C23H32FN5O/c1-27(2)11-12-28-13-15-29(16-14-28)22-8-7-19(17-21(22)25)23(30)26-10-9-18-5-3-4-6-20(18)24/h3-8,17H,9-16,25H2,1-2H3,(H,26,30)
InChIKeyUBVZISWSDBOBPN-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.06
Rot. Bonds8

About 3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide

3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide (PubChem CID 68631283) has the molecular formula C23H32FN5O and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide
PubChem CID68631283
Molecular FormulaC23H32FN5O
Molecular Weight413.54 g/mol
Exact Mass413.26
IUPAC Name3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide
SMILESCN(C)CCN1CCN(c2ccc(C(=O)NCCc3ccccc3F)cc2N)CC1
InChIInChI=1S/C23H32FN5O/c1-27(2)11-12-28-13-15-29(16-14-28)22-8-7-19(17-21(22)25)23(30)26-10-9-18-5-3-4-6-20(18)24/h3-8,17H,9-16,25H2,1-2H3,(H,26,30)
InChIKeyUBVZISWSDBOBPN-UHFFFAOYSA-N
XLogP2.06
TPSA64.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 68631280
3-N-[2-(dimethylamino)ethyl]-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109053145
1-N-[3-(dimethylamino)propyl]-3-N-[2-(2-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109053381
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-fluoro-4-methylaniline
CID 103590336
3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide
CID 100633265
3-amino-N-ethyl-4-(4-ethylpiperazin-1-yl)benzamide
CID 83000329
N-[5-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 70986763
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
CID 62885742
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330
N-[2-(2-fluorophenyl)ethyl]-4-propylpiperazine-1-carboxamide
CID 113103148
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide
CID 62890022
N-[2-(2-fluorophenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 39709211

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide?
The IUPAC name of 3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide (CID 68631283) is 3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide.
What is the SMILES notation for 3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide?
The canonical SMILES for 3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide is CN(C)CCN1CCN(c2ccc(C(=O)NCCc3ccccc3F)cc2N)CC1.
What is the InChIKey of 3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide?
The InChIKey is UBVZISWSDBOBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O/c1-27(2)11-12-28-13-15-29(16-14-28)22-8-7-19(17-21(22)25)23(30)26-10-9-18-5-3-4-6-20(18)24/h3-8,17H,9-16,25H2,1-2H3,(H,26,30).
What are the key properties of 3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide?
3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide has a molecular weight of 413.54 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide is sourced from PubChem (CID 68631283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).