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

C34H45N5O5 — CID 59290399

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
SMILESCCn1ccnc1-c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1
InChIInChI=1S/C34H45N5O5/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/h6-8,11-12,18-19,23,28,35,40H,2-5,9-10,13-17,20-22,24H2,1H3,(H,37,41)
InChIKeySPIYYWJNAYLABE-UHFFFAOYSA-N
MW603.76 g/mol
LogP4.55
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

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 (PubChem CID 59290399) has the molecular formula C34H45N5O5 and a molecular weight of 603.76 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.

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
PubChem CID59290399
Molecular FormulaC34H45N5O5
Molecular Weight603.76 g/mol
Exact Mass603.34
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
SMILESCCn1ccnc1-c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1
InChIInChI=1S/C34H45N5O5/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/h6-8,11-12,18-19,23,28,35,40H,2-5,9-10,13-17,20-22,24H2,1H3,(H,37,41)
InChIKeySPIYYWJNAYLABE-UHFFFAOYSA-N
XLogP4.55
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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?
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 (CID 59290399) 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.
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?
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 is CCn1ccnc1-c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1.
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?
The InChIKey is SPIYYWJNAYLABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O5/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/h6-8,11-12,18-19,23,28,35,40H,2-5,9-10,13-17,20-22,24H2,1H3,(H,37,41).
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?
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 has a molecular weight of 603.76 g/mol, XLogP of 4.55, 15 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 59290399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).