ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate

C26H27N3O3 — CID 5277385

IUPACethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate
SMILESCCOC(=O)Nc1cc(N(CCc2ccccc2)Cc2ccccc2)c2nc(C)oc2c1
InChIInChI=1S/C26H27N3O3/c1-3-31-26(30)28-22-16-23(25-24(17-22)32-19(2)27-25)29(18-21-12-8-5-9-13-21)15-14-20-10-6-4-7-11-20/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,28,30)
InChIKeyRNDFUGOXWOSZOD-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.95
Rot. Bonds8

About ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate

ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate (PubChem CID 5277385) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate
PubChem CID5277385
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Nameethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate
SMILESCCOC(=O)Nc1cc(N(CCc2ccccc2)Cc2ccccc2)c2nc(C)oc2c1
InChIInChI=1S/C26H27N3O3/c1-3-31-26(30)28-22-16-23(25-24(17-22)32-19(2)27-25)29(18-21-12-8-5-9-13-21)15-14-20-10-6-4-7-11-20/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,28,30)
InChIKeyRNDFUGOXWOSZOD-UHFFFAOYSA-N
XLogP5.95
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate?
The IUPAC name of ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate (CID 5277385) is ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate?
The canonical SMILES for ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate is CCOC(=O)Nc1cc(N(CCc2ccccc2)Cc2ccccc2)c2nc(C)oc2c1.
What is the InChIKey of ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate?
The InChIKey is RNDFUGOXWOSZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-3-31-26(30)28-22-16-23(25-24(17-22)32-19(2)27-25)29(18-21-12-8-5-9-13-21)15-14-20-10-6-4-7-11-20/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,28,30).
What are the key properties of ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate?
ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-methyl-1,3-benzoxazol-6-yl]carbamate is sourced from PubChem (CID 5277385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).