2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide

C22H28ClN3O4 — CID 16810505

IUPAC2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O
InChIInChI=1S/C22H28ClN3O4/c1-3-25(4-2)22(28)16-30-21-15-29-19(13-20(21)27)14-24-8-10-26(11-9-24)18-7-5-6-17(23)12-18/h5-7,12-13,15H,3-4,8-11,14,16H2,1-2H3
InChIKeyXNAWOHPNDWNPLB-UHFFFAOYSA-N
MW433.94 g/mol
LogP2.86
Rot. Bonds8

About 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide

2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide (PubChem CID 16810505) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide
PubChem CID16810505
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O
InChIInChI=1S/C22H28ClN3O4/c1-3-25(4-2)22(28)16-30-21-15-29-19(13-20(21)27)14-24-8-10-26(11-9-24)18-7-5-6-17(23)12-18/h5-7,12-13,15H,3-4,8-11,14,16H2,1-2H3
InChIKeyXNAWOHPNDWNPLB-UHFFFAOYSA-N
XLogP2.86
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide?
The IUPAC name of 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide (CID 16810505) is 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide.
What is the SMILES notation for 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide?
The canonical SMILES for 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide is CCN(CC)C(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O.
What is the InChIKey of 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide?
The InChIKey is XNAWOHPNDWNPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-3-25(4-2)22(28)16-30-21-15-29-19(13-20(21)27)14-24-8-10-26(11-9-24)18-7-5-6-17(23)12-18/h5-7,12-13,15H,3-4,8-11,14,16H2,1-2H3.
What are the key properties of 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide?
2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide has a molecular weight of 433.94 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide is sourced from PubChem (CID 16810505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).