2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium

C27H34N3O4+ — CID 25003870

IUPAC2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium
SMILESC[N+](C)(CCOc1ccc(C(N)=O)cc1)Cc1cnc(C(O)(c2ccccc2)C2CCCC2)o1
InChIInChI=1S/C27H33N3O4/c1-30(2,16-17-33-23-14-12-20(13-15-23)25(28)31)19-24-18-29-26(34-24)27(32,22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,12-15,18,22,32H,6-7,10-11,16-17,19H2,1-2H3,(H-,28,31)/p+1
InChIKeyPXEJCVUGSNLRHU-UHFFFAOYSA-O
MW464.59 g/mol
LogP3.86
Rot. Bonds10

About 2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium

2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium (PubChem CID 25003870) has the molecular formula C27H34N3O4+ and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium.

Molecular Properties

Compound Name2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium
PubChem CID25003870
Molecular FormulaC27H34N3O4+
Molecular Weight464.59 g/mol
Exact Mass464.25
IUPAC Name2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium
SMILESC[N+](C)(CCOc1ccc(C(N)=O)cc1)Cc1cnc(C(O)(c2ccccc2)C2CCCC2)o1
InChIInChI=1S/C27H33N3O4/c1-30(2,16-17-33-23-14-12-20(13-15-23)25(28)31)19-24-18-29-26(34-24)27(32,22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,12-15,18,22,32H,6-7,10-11,16-17,19H2,1-2H3,(H-,28,31)/p+1
InChIKeyPXEJCVUGSNLRHU-UHFFFAOYSA-O
XLogP3.86
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium?
The IUPAC name of 2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium (CID 25003870) is 2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium.
What is the SMILES notation for 2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium?
The canonical SMILES for 2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium is C[N+](C)(CCOc1ccc(C(N)=O)cc1)Cc1cnc(C(O)(c2ccccc2)C2CCCC2)o1.
What is the InChIKey of 2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium?
The InChIKey is PXEJCVUGSNLRHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33N3O4/c1-30(2,16-17-33-23-14-12-20(13-15-23)25(28)31)19-24-18-29-26(34-24)27(32,22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,12-15,18,22,32H,6-7,10-11,16-17,19H2,1-2H3,(H-,28,31)/p+1.
What are the key properties of 2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium?
2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium has a molecular weight of 464.59 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium is sourced from PubChem (CID 25003870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).