tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate

C26H28N2O2 — CID 46854609

IUPACtert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
SMILESCC(C)=C(c1ccncc1)c1ccc(-c2cccc(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C26H28N2O2/c1-18(2)24(21-13-15-27-16-14-21)20-11-9-19(10-12-20)22-7-6-8-23(17-22)28-25(29)30-26(3,4)5/h6-17H,1-5H3,(H,28,29)
InChIKeyVFRVUIXCPWWWII-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.94
Rot. Bonds4

About tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate

tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate (PubChem CID 46854609) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
PubChem CID46854609
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Nametert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
SMILESCC(C)=C(c1ccncc1)c1ccc(-c2cccc(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C26H28N2O2/c1-18(2)24(21-13-15-27-16-14-21)20-11-9-19(10-12-20)22-7-6-8-23(17-22)28-25(29)30-26(3,4)5/h6-17H,1-5H3,(H,28,29)
InChIKeyVFRVUIXCPWWWII-UHFFFAOYSA-N
XLogP6.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate (CID 46854609) is tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate is CC(C)=C(c1ccncc1)c1ccc(-c2cccc(NC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate?
The InChIKey is VFRVUIXCPWWWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-18(2)24(21-13-15-27-16-14-21)20-11-9-19(10-12-20)22-7-6-8-23(17-22)28-25(29)30-26(3,4)5/h6-17H,1-5H3,(H,28,29).
What are the key properties of tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate?
tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate has a molecular weight of 400.52 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate is sourced from PubChem (CID 46854609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).