ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate

C18H28N2O2 — CID 14649429

IUPACethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(C)(C)c2ccccc2)CC1
InChIInChI=1S/C18H28N2O2/c1-4-22-17(21)20-14-12-19(13-15-20)11-10-18(2,3)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3
InChIKeyXHNDVEZOQFWLJF-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.13
Rot. Bonds5

About ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate

ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate (PubChem CID 14649429) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
PubChem CID14649429
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nameethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(C)(C)c2ccccc2)CC1
InChIInChI=1S/C18H28N2O2/c1-4-22-17(21)20-14-12-19(13-15-20)11-10-18(2,3)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3
InChIKeyXHNDVEZOQFWLJF-UHFFFAOYSA-N
XLogP3.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-tritylpiperazine-1-carboxylate
CID 147686070
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
CID 171145567
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
ethyl 4-tritylpiperidine-1-carboxylate
CID 22911669
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate
CID 131854405
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
ethyl 4-[3-[benzyl(ethyl)amino]-3-oxopropyl]piperazine-1-carboxylate
CID 109022893
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate
CID 947679

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate (CID 14649429) is ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(C)(C)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate?
The InChIKey is XHNDVEZOQFWLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-4-22-17(21)20-14-12-19(13-15-20)11-10-18(2,3)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3.
What are the key properties of ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate?
ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 3.13, 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-3-phenylbutyl)piperazine-1-carboxylate is sourced from PubChem (CID 14649429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).