2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide

C22H31NO4 — CID 163470378

IUPAC2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide
SMILESO=C(Cc1ccc(COC2=CCC=CCCC2)cc1)NCCOCCCO
InChIInChI=1S/C22H31NO4/c24-14-6-15-26-16-13-23-22(25)17-19-9-11-20(12-10-19)18-27-21-7-4-2-1-3-5-8-21/h1-2,7,9-12,24H,3-6,8,13-18H2,(H,23,25)
InChIKeyBWBODBUJNDEBFL-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.28
Rot. Bonds11

About 2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide

2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide (PubChem CID 163470378) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide
PubChem CID163470378
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide
SMILESO=C(Cc1ccc(COC2=CCC=CCCC2)cc1)NCCOCCCO
InChIInChI=1S/C22H31NO4/c24-14-6-15-26-16-13-23-22(25)17-19-9-11-20(12-10-19)18-27-21-7-4-2-1-3-5-8-21/h1-2,7,9-12,24H,3-6,8,13-18H2,(H,23,25)
InChIKeyBWBODBUJNDEBFL-UHFFFAOYSA-N
XLogP3.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide?
The IUPAC name of 2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide (CID 163470378) is 2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide.
What is the SMILES notation for 2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide?
The canonical SMILES for 2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide is O=C(Cc1ccc(COC2=CCC=CCCC2)cc1)NCCOCCCO.
What is the InChIKey of 2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide?
The InChIKey is BWBODBUJNDEBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c24-14-6-15-26-16-13-23-22(25)17-19-9-11-20(12-10-19)18-27-21-7-4-2-1-3-5-8-21/h1-2,7,9-12,24H,3-6,8,13-18H2,(H,23,25).
What are the key properties of 2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide?
2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide has a molecular weight of 373.49 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cycloocta-1,4-dien-1-yloxymethyl)phenyl]-N-[2-(3-hydroxypropoxy)ethyl]acetamide is sourced from PubChem (CID 163470378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).