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

C34H45N5O5 — CID 59290360

IUPACN-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESCc1nc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)[nH]c1C
InChIInChI=1S/C34H45N5O5/c1-23-24(2)37-34(36-23)27-8-6-7-25(21-27)14-19-43-20-15-31(42)39(28-9-4-3-5-10-28)18-17-35-16-13-26-11-12-29(40)32-33(26)44-22-30(41)38-32/h6-8,11-12,21,28,35,40H,3-5,9-10,13-20,22H2,1-2H3,(H,36,37)(H,38,41)
InChIKeyGCJGDXCLRCDDLR-UHFFFAOYSA-N
MW603.76 g/mol
LogP4.67
Rot. Bonds14

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

N-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 59290360) has the molecular formula C34H45N5O5 and a molecular weight of 603.76 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
PubChem CID59290360
Molecular FormulaC34H45N5O5
Molecular Weight603.76 g/mol
Exact Mass603.34
IUPAC NameN-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESCc1nc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)[nH]c1C
InChIInChI=1S/C34H45N5O5/c1-23-24(2)37-34(36-23)27-8-6-7-25(21-27)14-19-43-20-15-31(42)39(28-9-4-3-5-10-28)18-17-35-16-13-26-11-12-29(40)32-33(26)44-22-30(41)38-32/h6-8,11-12,21,28,35,40H,3-5,9-10,13-20,22H2,1-2H3,(H,36,37)(H,38,41)
InChIKeyGCJGDXCLRCDDLR-UHFFFAOYSA-N
XLogP4.67
TPSA128.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 59290360) is N-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is Cc1nc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)[nH]c1C.
What is the InChIKey of N-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The InChIKey is GCJGDXCLRCDDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O5/c1-23-24(2)37-34(36-23)27-8-6-7-25(21-27)14-19-43-20-15-31(42)39(28-9-4-3-5-10-28)18-17-35-16-13-26-11-12-29(40)32-33(26)44-22-30(41)38-32/h6-8,11-12,21,28,35,40H,3-5,9-10,13-20,22H2,1-2H3,(H,36,37)(H,38,41).
What are the key properties of N-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
N-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 603.76 g/mol, XLogP of 4.67, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 59290360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).