3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide

C25H33N3O2 — CID 1057811

IUPAC3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide
SMILESCc1ccccc1CC(=O)N1CCN(c2ccc(NC(=O)CC(C)(C)C)cc2)CC1
InChIInChI=1S/C25H33N3O2/c1-19-7-5-6-8-20(19)17-24(30)28-15-13-27(14-16-28)22-11-9-21(10-12-22)26-23(29)18-25(2,3)4/h5-12H,13-18H2,1-4H3,(H,26,29)
InChIKeyJXJDAQVVMBGBDJ-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.26
Rot. Bonds5

About 3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide

3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide (PubChem CID 1057811) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide
PubChem CID1057811
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide
SMILESCc1ccccc1CC(=O)N1CCN(c2ccc(NC(=O)CC(C)(C)C)cc2)CC1
InChIInChI=1S/C25H33N3O2/c1-19-7-5-6-8-20(19)17-24(30)28-15-13-27(14-16-28)22-11-9-21(10-12-22)26-23(29)18-25(2,3)4/h5-12H,13-18H2,1-4H3,(H,26,29)
InChIKeyJXJDAQVVMBGBDJ-UHFFFAOYSA-N
XLogP4.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.26
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
1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057995
2-(2-methylphenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]acetamide
CID 112983952
1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057979
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2-methylphenyl)propanamide
CID 110673094
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
CID 42767096
methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078576
3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057837
2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 3667014
1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
CID 1056376
2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 1056071
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 3287897

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide (CID 1057811) is 3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide is Cc1ccccc1CC(=O)N1CCN(c2ccc(NC(=O)CC(C)(C)C)cc2)CC1.
What is the InChIKey of 3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide?
The InChIKey is JXJDAQVVMBGBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-19-7-5-6-8-20(19)17-24(30)28-15-13-27(14-16-28)22-11-9-21(10-12-22)26-23(29)18-25(2,3)4/h5-12H,13-18H2,1-4H3,(H,26,29).
What are the key properties of 3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide?
3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide has a molecular weight of 407.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide is sourced from PubChem (CID 1057811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).