N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide

C29H40FN3O2 — CID 42710143

IUPACN-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide
SMILESCCCCc1ccc(C(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H40FN3O2/c1-5-6-7-23-8-12-25(13-9-23)27(34)32-19-16-31(17-20-32)18-21-33(28(35)29(2,3)4)22-24-10-14-26(30)15-11-24/h8-15H,5-7,16-22H2,1-4H3
InChIKeyMABZIIPCAIQOPO-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.00
Rot. Bonds9

About N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide

N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide (PubChem CID 42710143) has the molecular formula C29H40FN3O2 and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide
PubChem CID42710143
Molecular FormulaC29H40FN3O2
Molecular Weight481.66 g/mol
Exact Mass481.31
IUPAC NameN-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide
SMILESCCCCc1ccc(C(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H40FN3O2/c1-5-6-7-23-8-12-25(13-9-23)27(34)32-19-16-31(17-20-32)18-21-33(28(35)29(2,3)4)22-24-10-14-26(30)15-11-24/h8-15H,5-7,16-22H2,1-4H3
InChIKeyMABZIIPCAIQOPO-UHFFFAOYSA-N
XLogP5.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-piperazin-1-ylethyl)propanamide
CID 42695374
1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea
CID 42657771
N-[(4-fluorophenyl)methyl]-2-methyl-N-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]benzamide
CID 42710813
N-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]pentanamide
CID 42709623
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide
CID 42709840
N-[(4-fluorophenyl)methyl]-N-[2-(4-propanoylpiperazin-1-yl)ethyl]hexanamide
CID 42710183
N-[(4-fluorophenyl)methyl]-N-[2-(4-heptanoylpiperazin-1-yl)ethyl]pentanamide
CID 42709634
1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea
CID 42709547
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-methylbenzamide
CID 42710805
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 42710155
N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide
CID 42711009
N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
CID 42710256

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide (CID 42710143) is N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide is CCCCc1ccc(C(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide?
The InChIKey is MABZIIPCAIQOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O2/c1-5-6-7-23-8-12-25(13-9-23)27(34)32-19-16-31(17-20-32)18-21-33(28(35)29(2,3)4)22-24-10-14-26(30)15-11-24/h8-15H,5-7,16-22H2,1-4H3.
What are the key properties of N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide?
N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide has a molecular weight of 481.66 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 42710143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).