2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone

C27H32Cl2N2O4 — CID 110080615

IUPAC2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C27H32Cl2N2O4/c28-21-4-8-23(9-5-21)34-19-26(33)31-16-12-27(13-17-31,18-25(32)30-14-2-1-3-15-30)20-35-24-10-6-22(29)7-11-24/h4-11H,1-3,12-20H2
InChIKeyBEPVIKCNRMSVMJ-UHFFFAOYSA-N
MW519.47 g/mol
LogP5.46
Rot. Bonds8

About 2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone

2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 110080615) has the molecular formula C27H32Cl2N2O4 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID110080615
Molecular FormulaC27H32Cl2N2O4
Molecular Weight519.47 g/mol
Exact Mass518.17
IUPAC Name2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C27H32Cl2N2O4/c28-21-4-8-23(9-5-21)34-19-26(33)31-16-12-27(13-17-31,18-25(32)30-14-2-1-3-15-30)20-35-24-10-6-22(29)7-11-24/h4-11H,1-3,12-20H2
InChIKeyBEPVIKCNRMSVMJ-UHFFFAOYSA-N
XLogP5.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125010185
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080610
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124990225
2-[4-[(4-chlorophenoxy)methyl]-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080381
2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080660
2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080097
2-[4-[(4-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080455
2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 155990479
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706729

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone (CID 110080615) is 2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone is O=C(COc1ccc(Cl)cc1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)CC1.
What is the InChIKey of 2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is BEPVIKCNRMSVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O4/c28-21-4-8-23(9-5-21)34-19-26(33)31-16-12-27(13-17-31,18-25(32)30-14-2-1-3-15-30)20-35-24-10-6-22(29)7-11-24/h4-11H,1-3,12-20H2.
What are the key properties of 2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 519.47 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110080615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).