2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone

C26H30Cl2N2O3 — CID 110080610

IUPAC2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCCCC1
InChIInChI=1S/C26H30Cl2N2O3/c27-21-7-9-23(10-8-21)33-19-26(18-24(31)29-13-2-1-3-14-29)11-15-30(16-12-26)25(32)20-5-4-6-22(28)17-20/h4-10,17H,1-3,11-16,18-19H2
InChIKeyBWLGUJZAXJAXEJ-UHFFFAOYSA-N
MW489.44 g/mol
LogP5.70
Rot. Bonds6

About 2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone

2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 110080610) has the molecular formula C26H30Cl2N2O3 and a molecular weight of 489.44 g/mol. Its IUPAC name is 2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID110080610
Molecular FormulaC26H30Cl2N2O3
Molecular Weight489.44 g/mol
Exact Mass488.16
IUPAC Name2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCCCC1
InChIInChI=1S/C26H30Cl2N2O3/c27-21-7-9-23(10-8-21)33-19-26(18-24(31)29-13-2-1-3-14-29)11-15-30(16-12-26)25(32)20-5-4-6-22(28)17-20/h4-10,17H,1-3,11-16,18-19H2
InChIKeyBWLGUJZAXJAXEJ-UHFFFAOYSA-N
XLogP5.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-chlorobenzoyl)-4-[(3-chlorophenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079907
2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080615
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081704
2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124980872
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080660
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124963156
2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079902
2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080101
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110079755
2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080555

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone (CID 110080610) is 2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone is O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCCCC1.
What is the InChIKey of 2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is BWLGUJZAXJAXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O3/c27-21-7-9-23(10-8-21)33-19-26(18-24(31)29-13-2-1-3-14-29)11-15-30(16-12-26)25(32)20-5-4-6-22(28)17-20/h4-10,17H,1-3,11-16,18-19H2.
What are the key properties of 2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 489.44 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110080610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).