2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone

C22H31ClN2O3 — CID 125018103

IUPAC2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(Cl)cc2)CN(CC2CC2)CCO1)N1CCCCC1
InChIInChI=1S/C22H31ClN2O3/c23-19-6-8-20(9-7-19)27-17-22(14-21(26)25-10-2-1-3-11-25)16-24(12-13-28-22)15-18-4-5-18/h6-9,18H,1-5,10-17H2/t22-/m0/s1
InChIKeyXMELQYUFJXBFJU-QFIPXVFZSA-N
MW406.95 g/mol
LogP3.60
Rot. Bonds7

About 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone

2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone (PubChem CID 125018103) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
PubChem CID125018103
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(Cl)cc2)CN(CC2CC2)CCO1)N1CCCCC1
InChIInChI=1S/C22H31ClN2O3/c23-19-6-8-20(9-7-19)27-17-22(14-21(26)25-10-2-1-3-11-25)16-24(12-13-28-22)15-18-4-5-18/h6-9,18H,1-5,10-17H2/t22-/m0/s1
InChIKeyXMELQYUFJXBFJU-QFIPXVFZSA-N
XLogP3.60
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124990663
2-[(2R)-2-[(4-chlorophenoxy)methyl]-4-[(5-fluoro-2-pyridinyl)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124963142
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-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081835
N-[1-[2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]acetyl]piperidin-4-yl]acetamide
CID 132768375
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
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)-2-[(4-chlorophenoxy)methyl]-4-(1H-indol-4-ylmethyl)morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125026614
2-[2-[(4-chlorophenoxy)methyl]-4-[(2-hydroxy-5-methylphenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132767978
2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081849

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone (CID 125018103) is 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone is O=C(C[C@@]1(COc2ccc(Cl)cc2)CN(CC2CC2)CCO1)N1CCCCC1.
What is the InChIKey of 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone?
The InChIKey is XMELQYUFJXBFJU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31ClN2O3/c23-19-6-8-20(9-7-19)27-17-22(14-21(26)25-10-2-1-3-11-25)16-24(12-13-28-22)15-18-4-5-18/h6-9,18H,1-5,10-17H2/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone?
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone has a molecular weight of 406.95 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125018103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).