tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate

C24H33N3O3 — CID 67029992

IUPACtert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CCc3ccc(CCO)cc3)nc2)CC1
InChIInChI=1S/C24H33N3O3/c1-24(2,3)30-23(29)27-15-13-26(14-16-27)22-11-10-21(25-18-22)9-8-19-4-6-20(7-5-19)12-17-28/h4-7,10-11,18,28H,8-9,12-17H2,1-3H3
InChIKeyDVEDJWQDALZYJA-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 67029992) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID67029992
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Nametert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CCc3ccc(CCO)cc3)nc2)CC1
InChIInChI=1S/C24H33N3O3/c1-24(2,3)30-23(29)27-15-13-26(14-16-27)22-11-10-21(25-18-22)9-8-19-4-6-20(7-5-19)12-17-28/h4-7,10-11,18,28H,8-9,12-17H2,1-3H3
InChIKeyDVEDJWQDALZYJA-UHFFFAOYSA-N
XLogP3.46
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate
CID 67266646
1-[4-[6-[2-[4-(aminomethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 58181336
[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate
CID 58181358
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 22179854
[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]-aminocarbamic acid
CID 141250268
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate (CID 67029992) is tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(CCc3ccc(CCO)cc3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DVEDJWQDALZYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-24(2,3)30-23(29)27-15-13-26(14-16-27)22-11-10-21(25-18-22)9-8-19-4-6-20(7-5-19)12-17-28/h4-7,10-11,18,28H,8-9,12-17H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67029992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).