N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide

C27H35NO5 — CID 100975330

IUPACN-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)Cc1cc(OC2CCCCO2)ccc1OC1CCCCO1
InChIInChI=1S/C27H35NO5/c1-2-28(20-21-10-4-3-5-11-21)25(29)19-22-18-23(32-26-12-6-8-16-30-26)14-15-24(22)33-27-13-7-9-17-31-27/h3-5,10-11,14-15,18,26-27H,2,6-9,12-13,16-17,19-20H2,1H3
InChIKeyMHOHPVIUHZDGPY-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.09
Rot. Bonds9

About N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide

N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide (PubChem CID 100975330) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide
PubChem CID100975330
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC NameN-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)Cc1cc(OC2CCCCO2)ccc1OC1CCCCO1
InChIInChI=1S/C27H35NO5/c1-2-28(20-21-10-4-3-5-11-21)25(29)19-22-18-23(32-26-12-6-8-16-30-26)14-15-24(22)33-27-13-7-9-17-31-27/h3-5,10-11,14-15,18,26-27H,2,6-9,12-13,16-17,19-20H2,1H3
InChIKeyMHOHPVIUHZDGPY-UHFFFAOYSA-N
XLogP5.09
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide (CID 100975330) is N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)Cc1cc(OC2CCCCO2)ccc1OC1CCCCO1.
What is the InChIKey of N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide?
The InChIKey is MHOHPVIUHZDGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-2-28(20-21-10-4-3-5-11-21)25(29)19-22-18-23(32-26-12-6-8-16-30-26)14-15-24(22)33-27-13-7-9-17-31-27/h3-5,10-11,14-15,18,26-27H,2,6-9,12-13,16-17,19-20H2,1H3.
What are the key properties of N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide?
N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide has a molecular weight of 453.58 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide is sourced from PubChem (CID 100975330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).