N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide

C46H68N2O6 — CID 175156020

IUPACN-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide
SMILESCC(C)CCCCCOc1cc(C(=O)NCCOc2ccccc2C(=NO)c2ccccc2)cc(OCCCCCC(C)C)c1OCCCCCC(C)C
InChIInChI=1S/C46H68N2O6/c1-35(2)21-11-8-18-29-51-42-33-39(34-43(52-30-19-9-12-22-36(3)4)45(42)54-31-20-10-13-23-37(5)6)46(49)47-28-32-53-41-27-17-16-26-40(41)44(48-50)38-24-14-7-15-25-38/h7,14-17,24-27,33-37,50H,8-13,18-23,28-32H2,1-6H3,(H,47,49)
InChIKeyLMNSXFUGDJQLDP-UHFFFAOYSA-N
MW745.06 g/mol
LogP11.51
Rot. Bonds28

About N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide

N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide (PubChem CID 175156020) has the molecular formula C46H68N2O6 and a molecular weight of 745.06 g/mol. Its IUPAC name is N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide.

Molecular Properties

Compound NameN-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide
PubChem CID175156020
Molecular FormulaC46H68N2O6
Molecular Weight745.06 g/mol
Exact Mass744.51
IUPAC NameN-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide
SMILESCC(C)CCCCCOc1cc(C(=O)NCCOc2ccccc2C(=NO)c2ccccc2)cc(OCCCCCC(C)C)c1OCCCCCC(C)C
InChIInChI=1S/C46H68N2O6/c1-35(2)21-11-8-18-29-51-42-33-39(34-43(52-30-19-9-12-22-36(3)4)45(42)54-31-20-10-13-23-37(5)6)46(49)47-28-32-53-41-27-17-16-26-40(41)44(48-50)38-24-14-7-15-25-38/h7,14-17,24-27,33-37,50H,8-13,18-23,28-32H2,1-6H3,(H,47,49)
InChIKeyLMNSXFUGDJQLDP-UHFFFAOYSA-N
XLogP11.51
TPSA98.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.06
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide?
The IUPAC name of N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide (CID 175156020) is N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide.
What is the SMILES notation for N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide?
The canonical SMILES for N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide is CC(C)CCCCCOc1cc(C(=O)NCCOc2ccccc2C(=NO)c2ccccc2)cc(OCCCCCC(C)C)c1OCCCCCC(C)C.
What is the InChIKey of N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide?
The InChIKey is LMNSXFUGDJQLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N2O6/c1-35(2)21-11-8-18-29-51-42-33-39(34-43(52-30-19-9-12-22-36(3)4)45(42)54-31-20-10-13-23-37(5)6)46(49)47-28-32-53-41-27-17-16-26-40(41)44(48-50)38-24-14-7-15-25-38/h7,14-17,24-27,33-37,50H,8-13,18-23,28-32H2,1-6H3,(H,47,49).
What are the key properties of N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide?
N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide has a molecular weight of 745.06 g/mol, XLogP of 11.51, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(N-hydroxy-C-phenylcarbonimidoyl)phenoxy]ethyl]-3,4,5-tris(6-methylheptoxy)benzamide is sourced from PubChem (CID 175156020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).