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

C36H46F3N5O7 — CID 67076210

IUPACN-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCn1ccnc1-c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H45N5O5.C2HF3O2/c1-2-38-19-18-36-34(38)27-8-6-7-25(23-27)14-21-43-22-15-31(42)39(28-9-4-3-5-10-28)20-17-35-16-13-26-11-12-29(40)32-33(26)44-24-30(41)37-32;3-2(4,5)1(6)7/h6-8,11-12,18-19,23,28,35,40H,2-5,9-10,13-17,20-22,24H2,1H3,(H,37,41);(H,6,7)
InChIKeyGZMNJEMIRVUEHQ-UHFFFAOYSA-N
MW717.79 g/mol
LogP5.18
Rot. Bonds15

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

N-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 67076210) has the molecular formula C36H46F3N5O7 and a molecular weight of 717.79 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID67076210
Molecular FormulaC36H46F3N5O7
Molecular Weight717.79 g/mol
Exact Mass717.33
IUPAC NameN-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCn1ccnc1-c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H45N5O5.C2HF3O2/c1-2-38-19-18-36-34(38)27-8-6-7-25(23-27)14-21-43-22-15-31(42)39(28-9-4-3-5-10-28)20-17-35-16-13-26-11-12-29(40)32-33(26)44-24-30(41)37-32;3-2(4,5)1(6)7/h6-8,11-12,18-19,23,28,35,40H,2-5,9-10,13-17,20-22,24H2,1H3,(H,37,41);(H,6,7)
InChIKeyGZMNJEMIRVUEHQ-UHFFFAOYSA-N
XLogP5.18
TPSA155.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.79
LogP ≤ 55.18
H-Bond Donors ≤ 54
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-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid (CID 67076210) is N-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid is CCn1ccnc1-c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GZMNJEMIRVUEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O5.C2HF3O2/c1-2-38-19-18-36-34(38)27-8-6-7-25(23-27)14-21-43-22-15-31(42)39(28-9-4-3-5-10-28)20-17-35-16-13-26-11-12-29(40)32-33(26)44-24-30(41)37-32;3-2(4,5)1(6)7/h6-8,11-12,18-19,23,28,35,40H,2-5,9-10,13-17,20-22,24H2,1H3,(H,37,41);(H,6,7).
What are the key properties of N-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
N-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 717.79 g/mol, XLogP of 5.18, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-[3-(1-ethylimidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67076210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).