[2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate

C27H26N2O5 — CID 46100578

IUPAC[2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate
SMILESCOc1ccc(CN(Cc2nc3cc(C)ccc3o2)C(=O)C(OC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O5/c1-18-9-14-24-23(15-18)28-25(34-24)17-29(16-20-10-12-22(32-3)13-11-20)27(31)26(33-19(2)30)21-7-5-4-6-8-21/h4-15,26H,16-17H2,1-3H3
InChIKeyXVUCUHFLJJLAGA-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.98
Rot. Bonds8

About [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate

[2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate (PubChem CID 46100578) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate
PubChem CID46100578
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate
SMILESCOc1ccc(CN(Cc2nc3cc(C)ccc3o2)C(=O)C(OC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O5/c1-18-9-14-24-23(15-18)28-25(34-24)17-29(16-20-10-12-22(32-3)13-11-20)27(31)26(33-19(2)30)21-7-5-4-6-8-21/h4-15,26H,16-17H2,1-3H3
InChIKeyXVUCUHFLJJLAGA-UHFFFAOYSA-N
XLogP4.98
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate (CID 46100578) is [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate is COc1ccc(CN(Cc2nc3cc(C)ccc3o2)C(=O)C(OC(C)=O)c2ccccc2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate?
The InChIKey is XVUCUHFLJJLAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18-9-14-24-23(15-18)28-25(34-24)17-29(16-20-10-12-22(32-3)13-11-20)27(31)26(33-19(2)30)21-7-5-4-6-8-21/h4-15,26H,16-17H2,1-3H3.
What are the key properties of [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate?
[2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate has a molecular weight of 458.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 46100578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).