4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide

C29H35FN4O — CID 11525765

IUPAC4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(N)c2)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H35FN4O/c1-3-33(4-2)29(35)24-12-10-23(11-13-24)28(25-6-5-7-27(31)20-25)34-18-16-32(17-19-34)21-22-8-14-26(30)15-9-22/h5-15,20,28H,3-4,16-19,21,31H2,1-2H3/t28-/m1/s1
InChIKeyXGFLMBBZEPJGHY-MUUNZHRXSA-N
MW474.62 g/mol
LogP4.80
Rot. Bonds8

About 4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide

4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide (PubChem CID 11525765) has the molecular formula C29H35FN4O and a molecular weight of 474.62 g/mol. Its IUPAC name is 4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide
PubChem CID11525765
Molecular FormulaC29H35FN4O
Molecular Weight474.62 g/mol
Exact Mass474.28
IUPAC Name4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(N)c2)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H35FN4O/c1-3-33(4-2)29(35)24-12-10-23(11-13-24)28(25-6-5-7-27(31)20-25)34-18-16-32(17-19-34)21-22-8-14-26(30)15-9-22/h5-15,20,28H,3-4,16-19,21,31H2,1-2H3/t28-/m1/s1
InChIKeyXGFLMBBZEPJGHY-MUUNZHRXSA-N
XLogP4.80
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide (CID 11525765) is 4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc([C@H](c2cccc(N)c2)N2CCN(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide?
The InChIKey is XGFLMBBZEPJGHY-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H35FN4O/c1-3-33(4-2)29(35)24-12-10-23(11-13-24)28(25-6-5-7-27(31)20-25)34-18-16-32(17-19-34)21-22-8-14-26(30)15-9-22/h5-15,20,28H,3-4,16-19,21,31H2,1-2H3/t28-/m1/s1.
What are the key properties of 4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide?
4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide has a molecular weight of 474.62 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 11525765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).