N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide

C23H39NO6 — CID 163803748

IUPACN-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
SMILESCOCCOCCOCC(=O)NCCC(O)C1=CC(OCC2CCCCC2)=CCC1
InChIInChI=1S/C23H39NO6/c1-27-12-13-28-14-15-29-18-23(26)24-11-10-22(25)20-8-5-9-21(16-20)30-17-19-6-3-2-4-7-19/h9,16,19,22,25H,2-8,10-15,17-18H2,1H3,(H,24,26)
InChIKeyNHFDUTIOVWEABP-UHFFFAOYSA-N
MW425.57 g/mol
LogP2.73
Rot. Bonds15

About N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide

N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide (PubChem CID 163803748) has the molecular formula C23H39NO6 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide.

Molecular Properties

Compound NameN-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
PubChem CID163803748
Molecular FormulaC23H39NO6
Molecular Weight425.57 g/mol
Exact Mass425.28
IUPAC NameN-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
SMILESCOCCOCCOCC(=O)NCCC(O)C1=CC(OCC2CCCCC2)=CCC1
InChIInChI=1S/C23H39NO6/c1-27-12-13-28-14-15-29-18-23(26)24-11-10-22(25)20-8-5-9-21(16-20)30-17-19-6-3-2-4-7-19/h9,16,19,22,25H,2-8,10-15,17-18H2,1H3,(H,24,26)
InChIKeyNHFDUTIOVWEABP-UHFFFAOYSA-N
XLogP2.73
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?
The IUPAC name of N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide (CID 163803748) is N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide.
What is the SMILES notation for N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?
The canonical SMILES for N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide is COCCOCCOCC(=O)NCCC(O)C1=CC(OCC2CCCCC2)=CCC1.
What is the InChIKey of N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?
The InChIKey is NHFDUTIOVWEABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO6/c1-27-12-13-28-14-15-29-18-23(26)24-11-10-22(25)20-8-5-9-21(16-20)30-17-19-6-3-2-4-7-19/h9,16,19,22,25H,2-8,10-15,17-18H2,1H3,(H,24,26).
What are the key properties of N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?
N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide has a molecular weight of 425.57 g/mol, XLogP of 2.73, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide is sourced from PubChem (CID 163803748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).