2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C25H36ClN5O3 — CID 110081849

IUPAC2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCn1cc(CN2CCOC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1
InChIInChI=1S/C25H36ClN5O3/c1-4-31-17-21(20(2)27-31)16-29-13-14-34-25(18-29,19-33-23-7-5-22(26)6-8-23)15-24(32)30-11-9-28(3)10-12-30/h5-8,17H,4,9-16,18-19H2,1-3H3
InChIKeyXVIUTFXYGRMAQK-UHFFFAOYSA-N
MW490.05 g/mol
LogP2.68
Rot. Bonds8

About 2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110081849) has the molecular formula C25H36ClN5O3 and a molecular weight of 490.05 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110081849
Molecular FormulaC25H36ClN5O3
Molecular Weight490.05 g/mol
Exact Mass489.25
IUPAC Name2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCn1cc(CN2CCOC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1
InChIInChI=1S/C25H36ClN5O3/c1-4-31-17-21(20(2)27-31)16-29-13-14-34-25(18-29,19-33-23-7-5-22(26)6-8-23)15-24(32)30-11-9-28(3)10-12-30/h5-8,17H,4,9-16,18-19H2,1-3H3
InChIKeyXVIUTFXYGRMAQK-UHFFFAOYSA-N
XLogP2.68
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.05
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082188
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081818
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124987794
2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081835
2-[2-[(4-chlorophenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081817
2-[2-[(4-chlorophenoxy)methyl]-4-[(2-hydroxy-5-methylphenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132767978
2-[4-[(1-ethylimidazol-2-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082166
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025465
2-[(2R)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025464
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124990663
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 110081801
2-[2-[(4-chlorophenoxy)methyl]-4-[(2,5-difluorophenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132773624

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110081849) is 2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is CCn1cc(CN2CCOC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1.
What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is XVIUTFXYGRMAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN5O3/c1-4-31-17-21(20(2)27-31)16-29-13-14-34-25(18-29,19-33-23-7-5-22(26)6-8-23)15-24(32)30-11-9-28(3)10-12-30/h5-8,17H,4,9-16,18-19H2,1-3H3.
What are the key properties of 2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 490.05 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110081849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).