tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate

C24H31N3O5 — CID 46588457

IUPACtert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate
SMILESCCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1OCc1cccnc1
InChIInChI=1S/C24H31N3O5/c1-5-30-21-15-19(8-9-20(21)31-17-18-7-6-10-25-16-18)22(28)26-11-13-27(14-12-26)23(29)32-24(2,3)4/h6-10,15-16H,5,11-14,17H2,1-4H3
InChIKeyMYPCWHGDTUQBLE-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.75
Rot. Bonds6

About tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate

tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate (PubChem CID 46588457) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate
PubChem CID46588457
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate
SMILESCCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1OCc1cccnc1
InChIInChI=1S/C24H31N3O5/c1-5-30-21-15-19(8-9-20(21)31-17-18-7-6-10-25-16-18)22(28)26-11-13-27(14-12-26)23(29)32-24(2,3)4/h6-10,15-16H,5,11-14,17H2,1-4H3
InChIKeyMYPCWHGDTUQBLE-UHFFFAOYSA-N
XLogP3.75
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46671432
(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119374059
N-benzyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 30838266
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 39126866
4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 55599513
2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55683067
N-cyclohexyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 138996096
[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119484480
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 120819680
(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid
CID 125120497
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39270460
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 39688623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate (CID 46588457) is tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate is CCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1OCc1cccnc1.
What is the InChIKey of tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate?
The InChIKey is MYPCWHGDTUQBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-5-30-21-15-19(8-9-20(21)31-17-18-7-6-10-25-16-18)22(28)26-11-13-27(14-12-26)23(29)32-24(2,3)4/h6-10,15-16H,5,11-14,17H2,1-4H3.
What are the key properties of tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46588457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).