tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate

C36H38N2O4 — CID 45280837

IUPACtert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)Cc1cccc(OCc2cccc(NC(=O)/C=C/c3ccccc3)c2)c1
InChIInChI=1S/C36H38N2O4/c1-36(2,3)42-35(40)38(23-22-29-14-8-5-9-15-29)26-30-16-11-19-33(25-30)41-27-31-17-10-18-32(24-31)37-34(39)21-20-28-12-6-4-7-13-28/h4-21,24-25H,22-23,26-27H2,1-3H3,(H,37,39)/b21-20+
InChIKeyWREYUESCWLLEDA-QZQOTICOSA-N
MW562.71 g/mol
LogP7.90
Rot. Bonds11

About tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate

tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate (PubChem CID 45280837) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate
PubChem CID45280837
Molecular FormulaC36H38N2O4
Molecular Weight562.71 g/mol
Exact Mass562.28
IUPAC Nametert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)Cc1cccc(OCc2cccc(NC(=O)/C=C/c3ccccc3)c2)c1
InChIInChI=1S/C36H38N2O4/c1-36(2,3)42-35(40)38(23-22-29-14-8-5-9-15-29)26-30-16-11-19-33(25-30)41-27-31-17-10-18-32(24-31)37-34(39)21-20-28-12-6-4-7-13-28/h4-21,24-25H,22-23,26-27H2,1-3H3,(H,37,39)/b21-20+
InChIKeyWREYUESCWLLEDA-QZQOTICOSA-N
XLogP7.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate (CID 45280837) is tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccccc1)Cc1cccc(OCc2cccc(NC(=O)/C=C/c3ccccc3)c2)c1.
What is the InChIKey of tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate?
The InChIKey is WREYUESCWLLEDA-QZQOTICOSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-36(2,3)42-35(40)38(23-22-29-14-8-5-9-15-29)26-30-16-11-19-33(25-30)41-27-31-17-10-18-32(24-31)37-34(39)21-20-28-12-6-4-7-13-28/h4-21,24-25H,22-23,26-27H2,1-3H3,(H,37,39)/b21-20+.
What are the key properties of tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate?
tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate has a molecular weight of 562.71 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 45280837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).