N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide

C25H33N3O2 — CID 42767096

IUPACN-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
SMILESCC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1
InChIInChI=1S/C25H33N3O2/c1-25(2,3)19-24(30)28-17-15-27(16-18-28)22-12-10-21(11-13-22)26-23(29)14-9-20-7-5-4-6-8-20/h4-8,10-13H,9,14-19H2,1-3H3,(H,26,29)
InChIKeyUVSRHNWGJOKLSD-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.34
Rot. Bonds6

About N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide

N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide (PubChem CID 42767096) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
PubChem CID42767096
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
SMILESCC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1
InChIInChI=1S/C25H33N3O2/c1-25(2,3)19-24(30)28-17-15-27(16-18-28)22-12-10-21(11-13-22)26-23(29)14-9-20-7-5-4-6-8-20/h4-8,10-13H,9,14-19H2,1-3H3,(H,26,29)
InChIKeyUVSRHNWGJOKLSD-UHFFFAOYSA-N
XLogP4.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1056059
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921
3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide
CID 1057811
1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
CID 1056376
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)propanamide
CID 110615118
2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 3667014
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenylpropanamide
CID 110371175
N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258334
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(3-methylphenyl)propanamide
CID 110673093
2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 1056071
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]cyclopentanecarboxamide
CID 42663766

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide (CID 42767096) is N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide is CC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1.
What is the InChIKey of N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide?
The InChIKey is UVSRHNWGJOKLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-25(2,3)19-24(30)28-17-15-27(16-18-28)22-12-10-21(11-13-22)26-23(29)14-9-20-7-5-4-6-8-20/h4-8,10-13H,9,14-19H2,1-3H3,(H,26,29).
What are the key properties of N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide?
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide has a molecular weight of 407.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 42767096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).