N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide

C31H39N5O6 — CID 59290409

IUPACN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide
SMILESO=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(-c4ncon4)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C31H39N5O6/c37-26-10-9-23(30-29(26)34-27(38)20-41-30)11-14-32-15-16-36(25-7-2-1-3-8-25)28(39)13-18-40-17-12-22-5-4-6-24(19-22)31-33-21-42-35-31/h4-6,9-10,19,21,25,32,37H,1-3,7-8,11-18,20H2,(H,34,38)
InChIKeyUFAJCDQLULRHRB-UHFFFAOYSA-N
MW577.68 g/mol
LogP3.72
Rot. Bonds14

About N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide (PubChem CID 59290409) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide
PubChem CID59290409
Molecular FormulaC31H39N5O6
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide
SMILESO=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(-c4ncon4)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C31H39N5O6/c37-26-10-9-23(30-29(26)34-27(38)20-41-30)11-14-32-15-16-36(25-7-2-1-3-8-25)28(39)13-18-40-17-12-22-5-4-6-24(19-22)31-33-21-42-35-31/h4-6,9-10,19,21,25,32,37H,1-3,7-8,11-18,20H2,(H,34,38)
InChIKeyUFAJCDQLULRHRB-UHFFFAOYSA-N
XLogP3.72
TPSA139.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide?
The IUPAC name of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide (CID 59290409) is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide.
What is the SMILES notation for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide?
The canonical SMILES for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide is O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(-c4ncon4)c3)C3CCCCC3)ccc(O)c2N1.
What is the InChIKey of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide?
The InChIKey is UFAJCDQLULRHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6/c37-26-10-9-23(30-29(26)34-27(38)20-41-30)11-14-32-15-16-36(25-7-2-1-3-8-25)28(39)13-18-40-17-12-22-5-4-6-24(19-22)31-33-21-42-35-31/h4-6,9-10,19,21,25,32,37H,1-3,7-8,11-18,20H2,(H,34,38).
What are the key properties of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide?
N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide has a molecular weight of 577.68 g/mol, XLogP of 3.72, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide is sourced from PubChem (CID 59290409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).