ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate

C21H32N2O4 — CID 108877627

IUPACethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)NCOc2ccc(C)cc2C(C)(C)C)C1
InChIInChI=1S/C21H32N2O4/c1-6-26-19(24)16-8-7-11-23(13-16)20(25)22-14-27-18-10-9-15(2)12-17(18)21(3,4)5/h9-10,12,16H,6-8,11,13-14H2,1-5H3,(H,22,25)
InChIKeyQPDOXWPRPFMPDL-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.61
Rot. Bonds5

About ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate

ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate (PubChem CID 108877627) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate
PubChem CID108877627
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nameethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)NCOc2ccc(C)cc2C(C)(C)C)C1
InChIInChI=1S/C21H32N2O4/c1-6-26-19(24)16-8-7-11-23(13-16)20(25)22-14-27-18-10-9-15(2)12-17(18)21(3,4)5/h9-10,12,16H,6-8,11,13-14H2,1-5H3,(H,22,25)
InChIKeyQPDOXWPRPFMPDL-UHFFFAOYSA-N
XLogP3.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-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

N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide
CID 108877592
ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate
CID 51969349
ethyl (3R)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-3-carboxylate
CID 94014623
ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
CID 79765192
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
ethyl 1-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108515542
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
ethyl 1-[3-(2-chlorophenoxy)propylcarbamoyl]piperidine-3-carboxylate
CID 108883477
ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate
CID 2327071

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate (CID 108877627) is ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)NCOc2ccc(C)cc2C(C)(C)C)C1.
What is the InChIKey of ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate?
The InChIKey is QPDOXWPRPFMPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-6-26-19(24)16-8-7-11-23(13-16)20(25)22-14-27-18-10-9-15(2)12-17(18)21(3,4)5/h9-10,12,16H,6-8,11,13-14H2,1-5H3,(H,22,25).
What are the key properties of ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate?
ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 108877627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).