ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate

C21H32N2O3 — CID 110316802

IUPACethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(c2ccc(C(C)C)cc2)C(C)C)CC1
InChIInChI=1S/C21H32N2O3/c1-6-26-21(25)23-13-11-22(12-14-23)20(24)19(16(4)5)18-9-7-17(8-10-18)15(2)3/h7-10,15-16,19H,6,11-14H2,1-5H3
InChIKeyCWLLIXPIEDIYMB-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.85
Rot. Bonds5

About ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate

ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate (PubChem CID 110316802) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate
PubChem CID110316802
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Nameethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(c2ccc(C(C)C)cc2)C(C)C)CC1
InChIInChI=1S/C21H32N2O3/c1-6-26-21(25)23-13-11-22(12-14-23)20(24)19(16(4)5)18-9-7-17(8-10-18)15(2)3/h7-10,15-16,19H,6,11-14H2,1-5H3
InChIKeyCWLLIXPIEDIYMB-UHFFFAOYSA-N
XLogP3.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 107876844
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ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
ethyl 4-[[2-(4-propan-2-ylphenyl)acetyl]amino]piperidine-1-carboxylate
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ethyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 26288905
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
2-(4-methoxyphenyl)-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 110316903
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
CID 132899265
ethyl 4-(3-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 62670367
3-methyl-1-(4-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 3151806
ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 84578541

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate (CID 110316802) is ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(c2ccc(C(C)C)cc2)C(C)C)CC1.
What is the InChIKey of ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate?
The InChIKey is CWLLIXPIEDIYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-6-26-21(25)23-13-11-22(12-14-23)20(24)19(16(4)5)18-9-7-17(8-10-18)15(2)3/h7-10,15-16,19H,6,11-14H2,1-5H3.
What are the key properties of ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate?
ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110316802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).