2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide

C22H31ClN4O3 — CID 124995316

IUPAC2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide
SMILESCc1nn(C(C)C)c(C)c1CN1CCO[C@@](COc2cccc(Cl)c2)(CC(N)=O)C1
InChIInChI=1S/C22H31ClN4O3/c1-15(2)27-17(4)20(16(3)25-27)12-26-8-9-30-22(13-26,11-21(24)28)14-29-19-7-5-6-18(23)10-19/h5-7,10,15H,8-9,11-14H2,1-4H3,(H2,24,28)/t22-/m0/s1
InChIKeyQLEANHVIYLDWTF-QFIPXVFZSA-N
MW434.97 g/mol
LogP3.26
Rot. Bonds8

About 2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide

2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide (PubChem CID 124995316) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is 2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide
PubChem CID124995316
Molecular FormulaC22H31ClN4O3
Molecular Weight434.97 g/mol
Exact Mass434.21
IUPAC Name2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide
SMILESCc1nn(C(C)C)c(C)c1CN1CCO[C@@](COc2cccc(Cl)c2)(CC(N)=O)C1
InChIInChI=1S/C22H31ClN4O3/c1-15(2)27-17(4)20(16(3)25-27)12-26-8-9-30-22(13-26,11-21(24)28)14-29-19-7-5-6-18(23)10-19/h5-7,10,15H,8-9,11-14H2,1-4H3,(H2,24,28)/t22-/m0/s1
InChIKeyQLEANHVIYLDWTF-QFIPXVFZSA-N
XLogP3.26
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide
CID 110081882
2-[(2R)-4-benzyl-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]acetamide
CID 124960032
2-[(2R)-2-[(3-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]acetamide
CID 124992315
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-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]acetamide
CID 124962637
2-[(2R)-2-[(3-chlorophenoxy)methyl]-4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]acetamide
CID 124947580
2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]acetamide
CID 124947579
2-[2-[(3-chlorophenoxy)methyl]-4-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]morpholin-2-yl]acetamide
CID 110081896
2-[2-[(3-chlorophenoxy)methyl]-4-(3-phenylpropyl)morpholin-2-yl]acetamide
CID 110081867
2-[4-[(4-chlorophenyl)methyl]-2-(methoxymethyl)morpholin-2-yl]acetamide
CID 132776542
2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 124988417
2-[2-[(4-chlorophenoxy)methyl]-4-[2-(4-propan-2-ylpiperazin-1-yl)acetyl]morpholin-2-yl]acetamide
CID 132772866

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide?
The IUPAC name of 2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide (CID 124995316) is 2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide.
What is the SMILES notation for 2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide?
The canonical SMILES for 2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide is Cc1nn(C(C)C)c(C)c1CN1CCO[C@@](COc2cccc(Cl)c2)(CC(N)=O)C1.
What is the InChIKey of 2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide?
The InChIKey is QLEANHVIYLDWTF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31ClN4O3/c1-15(2)27-17(4)20(16(3)25-27)12-26-8-9-30-22(13-26,11-21(24)28)14-29-19-7-5-6-18(23)10-19/h5-7,10,15H,8-9,11-14H2,1-4H3,(H2,24,28)/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide?
2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide has a molecular weight of 434.97 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide is sourced from PubChem (CID 124995316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).