tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate

C26H40N2O4 — CID 52544737

IUPACtert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCCOc1ccc(CCC2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C26H40N2O4/c1-5-31-23-10-8-20(9-11-23)6-7-21-12-16-27(17-13-21)24(29)22-14-18-28(19-15-22)25(30)32-26(2,3)4/h8-11,21-22H,5-7,12-19H2,1-4H3
InChIKeyHWDSKDBUSYGYDO-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 52544737) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID52544737
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Nametert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCCOc1ccc(CCC2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C26H40N2O4/c1-5-31-23-10-8-20(9-11-23)6-7-21-12-16-27(17-13-21)24(29)22-14-18-28(19-15-22)25(30)32-26(2,3)4/h8-11,21-22H,5-7,12-19H2,1-4H3
InChIKeyHWDSKDBUSYGYDO-UHFFFAOYSA-N
XLogP4.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
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CID 120619337
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
3-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 119275974
2,3-dihydro-1-benzofuran-2-yl-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
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4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 146129180
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate (CID 52544737) is tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate is CCOc1ccc(CCC2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is HWDSKDBUSYGYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-5-31-23-10-8-20(9-11-23)6-7-21-12-16-27(17-13-21)24(29)22-14-18-28(19-15-22)25(30)32-26(2,3)4/h8-11,21-22H,5-7,12-19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 444.62 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 52544737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).