ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate

C27H34N2O3 — CID 91436094

IUPACethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2ccc(C(C)(C)C)cc2)CC/C1=N\CCc1ccccc1
InChIInChI=1S/C27H34N2O3/c1-5-32-26(31)23-19-29(25(30)21-11-13-22(14-12-21)27(2,3)4)18-16-24(23)28-17-15-20-9-7-6-8-10-20/h6-14,23H,5,15-19H2,1-4H3/b28-24+
InChIKeyQXIAQRUBIDALSO-ZZIIXHQDSA-N
MW434.58 g/mol
LogP4.69
Rot. Bonds6

About ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate

ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate (PubChem CID 91436094) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate
PubChem CID91436094
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Nameethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2ccc(C(C)(C)C)cc2)CC/C1=N\CCc1ccccc1
InChIInChI=1S/C27H34N2O3/c1-5-32-26(31)23-19-29(25(30)21-11-13-22(14-12-21)27(2,3)4)18-16-24(23)28-17-15-20-9-7-6-8-10-20/h6-14,23H,5,15-19H2,1-4H3/b28-24+
InChIKeyQXIAQRUBIDALSO-ZZIIXHQDSA-N
XLogP4.69
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate
CID 57258449
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641031
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 110657689
ethyl 4-benzoylpiperazine-2-carboxylate
CID 18412087
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 123673705
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79879858
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate (CID 91436094) is ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate is CCOC(=O)C1CN(C(=O)c2ccc(C(C)(C)C)cc2)CC/C1=N\CCc1ccccc1.
What is the InChIKey of ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate?
The InChIKey is QXIAQRUBIDALSO-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-5-32-26(31)23-19-29(25(30)21-11-13-22(14-12-21)27(2,3)4)18-16-24(23)28-17-15-20-9-7-6-8-10-20/h6-14,23H,5,15-19H2,1-4H3/b28-24+.
What are the key properties of ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate?
ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate is sourced from PubChem (CID 91436094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).