2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide

C22H33N3O4 — CID 6619196

IUPAC2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
SMILESCCN1CCN(CCCNC(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)CC1
InChIInChI=1S/C22H33N3O4/c1-4-24-10-12-25(13-11-24)9-5-8-23-21(27)16-28-17-6-7-20-18(14-17)19(26)15-22(2,3)29-20/h6-7,14H,4-5,8-13,15-16H2,1-3H3,(H,23,27)
InChIKeyZKLZXFUWGYFTRR-UHFFFAOYSA-N
MW403.52 g/mol
LogP1.95
Rot. Bonds8

About 2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide

2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide (PubChem CID 6619196) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
PubChem CID6619196
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
SMILESCCN1CCN(CCCNC(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)CC1
InChIInChI=1S/C22H33N3O4/c1-4-24-10-12-25(13-11-24)9-5-8-23-21(27)16-28-17-6-7-20-18(14-17)19(26)15-22(2,3)29-20/h6-7,14H,4-5,8-13,15-16H2,1-3H3,(H,23,27)
InChIKeyZKLZXFUWGYFTRR-UHFFFAOYSA-N
XLogP1.95
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
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 2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide (CID 6619196) is 2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide is CCN1CCN(CCCNC(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)CC1.
What is the InChIKey of 2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide?
The InChIKey is ZKLZXFUWGYFTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-4-24-10-12-25(13-11-24)9-5-8-23-21(27)16-28-17-6-7-20-18(14-17)19(26)15-22(2,3)29-20/h6-7,14H,4-5,8-13,15-16H2,1-3H3,(H,23,27).
What are the key properties of 2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide?
2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide has a molecular weight of 403.52 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 6619196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).