2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide

C22H29N3O5 — CID 7293021

IUPAC2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C22H29N3O5/c1-28-12-7-23-22(27)17-30-21-16-29-19(13-20(21)26)15-25-10-8-24(9-11-25)14-18-5-3-2-4-6-18/h2-6,13,16H,7-12,14-15,17H2,1H3,(H,23,27)
InChIKeyLIMWOGIFQLRGAN-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.10
Rot. Bonds10

About 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide

2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide (PubChem CID 7293021) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide
PubChem CID7293021
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C22H29N3O5/c1-28-12-7-23-22(27)17-30-21-16-29-19(13-20(21)26)15-25-10-8-24(9-11-25)14-18-5-3-2-4-6-18/h2-6,13,16H,7-12,14-15,17H2,1H3,(H,23,27)
InChIKeyLIMWOGIFQLRGAN-UHFFFAOYSA-N
XLogP1.10
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Morpholineacetamide, N-(phenylmethyl)-
CID 2958814
N1-benzyl-N2-(3-morpholinopropyl)oxalamide
CID 2291099
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide
CID 7293003
2-((6-((4-benzylpiperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-isopropylacetamide
CID 7293009
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
CID 7293033
2-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)-5-(2-(2,6-dimethylmorpholino)-2-oxoethoxy)-4H-pyran-4-one
CID 18575719
(E)-3-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 44535363
LDHA/PDKs-IN-1
CID 162648711
N-benzyl-2-(2,6-dimethyl-4-morpholinyl)acetamide
CID 6467807
2-methyl-N-[2-(4-morpholinyl)ethyl]-3-phenylacrylamide
CID 2190798
3-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide
CID 16189088
N-(3,4-difluorobenzyl)-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}propanamide
CID 16192298

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide (CID 7293021) is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide is COCCNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O.
What is the InChIKey of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide?
The InChIKey is LIMWOGIFQLRGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-28-12-7-23-22(27)17-30-21-16-29-19(13-20(21)26)15-25-10-8-24(9-11-25)14-18-5-3-2-4-6-18/h2-6,13,16H,7-12,14-15,17H2,1H3,(H,23,27).
What are the key properties of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide?
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide has a molecular weight of 415.49 g/mol, XLogP of 1.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 7293021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).