2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C25H33ClN4O3 — CID 110081818

IUPAC2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cncc(CN2CCOC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C25H33ClN4O3/c1-20-13-21(16-27-15-20)17-29-11-12-33-25(18-29,19-32-23-5-3-22(26)4-6-23)14-24(31)30-9-7-28(2)8-10-30/h3-6,13,15-16H,7-12,14,17-19H2,1-2H3
InChIKeySNHLGCRPTHXEMS-UHFFFAOYSA-N
MW473.02 g/mol
LogP2.86
Rot. Bonds7

About 2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110081818) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110081818
Molecular FormulaC25H33ClN4O3
Molecular Weight473.02 g/mol
Exact Mass472.22
IUPAC Name2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cncc(CN2CCOC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C25H33ClN4O3/c1-20-13-21(16-27-15-20)17-29-11-12-33-25(18-29,19-32-23-5-3-22(26)4-6-23)14-24(31)30-9-7-28(2)8-10-30/h3-6,13,15-16H,7-12,14,17-19H2,1-2H3
InChIKeySNHLGCRPTHXEMS-UHFFFAOYSA-N
XLogP2.86
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 110081914
2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081849
2-[2-[(4-fluorophenoxy)methyl]-4-(pyridin-3-ylmethyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082173
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-[(2R)-2-[(3-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]acetamide
CID 124992315
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-[(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-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124946705
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 110081801

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110081818) is 2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cncc(CN2CCOC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1.
What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is SNHLGCRPTHXEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c1-20-13-21(16-27-15-20)17-29-11-12-33-25(18-29,19-32-23-5-3-22(26)4-6-23)14-24(31)30-9-7-28(2)8-10-30/h3-6,13,15-16H,7-12,14,17-19H2,1-2H3.
What are the key properties of 2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 473.02 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110081818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).