1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one

C26H38ClN3O4 — CID 155990302

IUPAC1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one
SMILESCN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CN(C(=O)CCC3CCCC3)CCO2)CC1
InChIInChI=1S/C26H38ClN3O4/c1-28-11-13-29(14-12-28)25(32)18-26(20-33-23-8-4-7-22(27)17-23)19-30(15-16-34-26)24(31)10-9-21-5-2-3-6-21/h4,7-8,17,21H,2-3,5-6,9-16,18-20H2,1H3
InChIKeyWDTKAEDIIKVBCA-UHFFFAOYSA-N
MW492.06 g/mol
LogP3.45
Rot. Bonds8

About 1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one

1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one (PubChem CID 155990302) has the molecular formula C26H38ClN3O4 and a molecular weight of 492.06 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one
PubChem CID155990302
Molecular FormulaC26H38ClN3O4
Molecular Weight492.06 g/mol
Exact Mass491.26
IUPAC Name1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one
SMILESCN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CN(C(=O)CCC3CCCC3)CCO2)CC1
InChIInChI=1S/C26H38ClN3O4/c1-28-11-13-29(14-12-28)25(32)18-26(20-33-23-8-4-7-22(27)17-23)19-30(15-16-34-26)24(31)10-9-21-5-2-3-6-21/h4,7-8,17,21H,2-3,5-6,9-16,18-20H2,1H3
InChIKeyWDTKAEDIIKVBCA-UHFFFAOYSA-N
XLogP3.45
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]pentan-1-one
CID 110081323
2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124957656
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-cyclopentylpropan-1-one
CID 132768348
1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]pentan-1-one
CID 110081354
2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081322
2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 125008068
2-[(2R)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 125008067
1-[(2R)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-ethylbutan-1-one
CID 124975511
2-[4-benzoyl-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081344
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769326
2-[2-[(4-chlorophenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081817
2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone
CID 110081335

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of 1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one (CID 155990302) is 1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one is CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CN(C(=O)CCC3CCCC3)CCO2)CC1.
What is the InChIKey of 1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one?
The InChIKey is WDTKAEDIIKVBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O4/c1-28-11-13-29(14-12-28)25(32)18-26(20-33-23-8-4-7-22(27)17-23)19-30(15-16-34-26)24(31)10-9-21-5-2-3-6-21/h4,7-8,17,21H,2-3,5-6,9-16,18-20H2,1H3.
What are the key properties of 1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one?
1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one has a molecular weight of 492.06 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 155990302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).