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

C24H31N3O3 — CID 67266646

IUPACtert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(/C=C/c3ccc(CCO)cc3)nc2)CC1
InChIInChI=1S/C24H31N3O3/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/h4-11,18,28H,12-17H2,1-3H3/b9-8+
InChIKeyVAEUKMFADLOLSU-CMDGGOBGSA-N
MW409.53 g/mol
LogP3.84
Rot. Bonds5

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

tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 67266646) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID67266646
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Nametert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(/C=C/c3ccc(CCO)cc3)nc2)CC1
InChIInChI=1S/C24H31N3O3/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/h4-11,18,28H,12-17H2,1-3H3/b9-8+
InChIKeyVAEUKMFADLOLSU-CMDGGOBGSA-N
XLogP3.84
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 67029992
tert-butyl 4-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]piperazine-1-carboxylate
CID 102261727
tert-butyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 22179854
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate
CID 68617399
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
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
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate (CID 67266646) is tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(/C=C/c3ccc(CCO)cc3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VAEUKMFADLOLSU-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H31N3O3/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/h4-11,18,28H,12-17H2,1-3H3/b9-8+.
What are the key properties of tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67266646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).