N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide

C27H44BNO6 — CID 59290414

IUPACN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide
SMILESCOC(CN(C(=O)CCOCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C1CCCCC1)OC
InChIInChI=1S/C27H44BNO6/c1-26(2)27(3,4)35-28(34-26)22-12-10-11-21(19-22)15-17-33-18-16-24(30)29(20-25(31-5)32-6)23-13-8-7-9-14-23/h10-12,19,23,25H,7-9,13-18,20H2,1-6H3
InChIKeyJIOGCJIJTMDLEB-UHFFFAOYSA-N
MW489.46 g/mol
LogP3.72
Rot. Bonds12

About N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide

N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide (PubChem CID 59290414) has the molecular formula C27H44BNO6 and a molecular weight of 489.46 g/mol. Its IUPAC name is N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide
PubChem CID59290414
Molecular FormulaC27H44BNO6
Molecular Weight489.46 g/mol
Exact Mass489.33
IUPAC NameN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide
SMILESCOC(CN(C(=O)CCOCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C1CCCCC1)OC
InChIInChI=1S/C27H44BNO6/c1-26(2)27(3,4)35-28(34-26)22-12-10-11-21(19-22)15-17-33-18-16-24(30)29(20-25(31-5)32-6)23-13-8-7-9-14-23/h10-12,19,23,25H,7-9,13-18,20H2,1-6H3
InChIKeyJIOGCJIJTMDLEB-UHFFFAOYSA-N
XLogP3.72
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide?
The IUPAC name of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide (CID 59290414) is N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide.
What is the SMILES notation for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide?
The canonical SMILES for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide is COC(CN(C(=O)CCOCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C1CCCCC1)OC.
What is the InChIKey of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide?
The InChIKey is JIOGCJIJTMDLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44BNO6/c1-26(2)27(3,4)35-28(34-26)22-12-10-11-21(19-22)15-17-33-18-16-24(30)29(20-25(31-5)32-6)23-13-8-7-9-14-23/h10-12,19,23,25H,7-9,13-18,20H2,1-6H3.
What are the key properties of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide?
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide has a molecular weight of 489.46 g/mol, XLogP of 3.72, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]propanamide is sourced from PubChem (CID 59290414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).