3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide

C18H27NO4 — CID 159274312

IUPAC3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide
SMILESCC(=O)CCCOCCC(=O)Nc1ccc(COC(C)C)cc1
InChIInChI=1S/C18H27NO4/c1-14(2)23-13-16-6-8-17(9-7-16)19-18(21)10-12-22-11-4-5-15(3)20/h6-9,14H,4-5,10-13H2,1-3H3,(H,19,21)
InChIKeyHHVZUUGNWQSMML-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.33
Rot. Bonds11

About 3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide

3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide (PubChem CID 159274312) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide
PubChem CID159274312
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide
SMILESCC(=O)CCCOCCC(=O)Nc1ccc(COC(C)C)cc1
InChIInChI=1S/C18H27NO4/c1-14(2)23-13-16-6-8-17(9-7-16)19-18(21)10-12-22-11-4-5-15(3)20/h6-9,14H,4-5,10-13H2,1-3H3,(H,19,21)
InChIKeyHHVZUUGNWQSMML-UHFFFAOYSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119742858
N-[4-(aminomethyl)phenyl]-3-(2-butoxyethoxy)propanamide
CID 28996025
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986523
2-methyl-3-(methylamino)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide
CID 119742882
3-piperidin-4-yl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide;hydrochloride
CID 119742885
N-(4-cyanophenyl)-3-(4-methylpentoxy)propanamide
CID 29001602
N-[4-(2-methylpropanoylamino)phenyl]-4-(propan-2-yloxymethyl)benzamide
CID 30865071
N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate
CID 38953143
N-[4-(2-methoxyethoxy)phenyl]-3-propan-2-yloxypropanamide
CID 86981512
4-ethoxy-N-[4-(ethylaminomethyl)phenyl]butanamide
CID 106910220
[4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate
CID 144997484

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide?
The IUPAC name of 3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide (CID 159274312) is 3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide?
The canonical SMILES for 3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide is CC(=O)CCCOCCC(=O)Nc1ccc(COC(C)C)cc1.
What is the InChIKey of 3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide?
The InChIKey is HHVZUUGNWQSMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-14(2)23-13-16-6-8-17(9-7-16)19-18(21)10-12-22-11-4-5-15(3)20/h6-9,14H,4-5,10-13H2,1-3H3,(H,19,21).
What are the key properties of 3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide?
3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide has a molecular weight of 321.42 g/mol, XLogP of 3.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxopentoxy)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide is sourced from PubChem (CID 159274312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).