tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate

C21H32N2O3 — CID 110605661

IUPACtert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
SMILESCc1ccc(CCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C21H32N2O3/c1-16-9-10-18(15-17(16)2)7-6-8-19(24)22-11-13-23(14-12-22)20(25)26-21(3,4)5/h9-10,15H,6-8,11-14H2,1-5H3
InChIKeyWYSAEFRIGCSXJE-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate (PubChem CID 110605661) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
PubChem CID110605661
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Nametert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
SMILESCc1ccc(CCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C21H32N2O3/c1-16-9-10-18(15-17(16)2)7-6-8-19(24)22-11-13-23(14-12-22)20(25)26-21(3,4)5/h9-10,15H,6-8,11-14H2,1-5H3
InChIKeyWYSAEFRIGCSXJE-UHFFFAOYSA-N
XLogP3.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
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tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate
CID 70088810
tert-butyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]piperazine-1-carboxylate
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tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 55509878
4-(3,4-dimethylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 110624580
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
CID 90065506
1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806763
2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110426654
tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate
CID 84551841
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate (CID 110605661) is tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate is Cc1ccc(CCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate?
The InChIKey is WYSAEFRIGCSXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-16-9-10-18(15-17(16)2)7-6-8-19(24)22-11-13-23(14-12-22)20(25)26-21(3,4)5/h9-10,15H,6-8,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110605661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).