2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

C26H31Cl2N3O3 — CID 155990459

IUPAC2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3c(Cl)cccc3Cl)CC2)CC1
InChIInChI=1S/C26H31Cl2N3O3/c1-29-14-16-30(17-15-29)23(32)18-26(19-34-20-6-3-2-4-7-20)10-12-31(13-11-26)25(33)24-21(27)8-5-9-22(24)28/h2-9H,10-19H2,1H3
InChIKeyZFCLLPCDEXRYTG-UHFFFAOYSA-N
MW504.46 g/mol
LogP4.46
Rot. Bonds6

About 2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 155990459) has the molecular formula C26H31Cl2N3O3 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID155990459
Molecular FormulaC26H31Cl2N3O3
Molecular Weight504.46 g/mol
Exact Mass503.17
IUPAC Name2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3c(Cl)cccc3Cl)CC2)CC1
InChIInChI=1S/C26H31Cl2N3O3/c1-29-14-16-30(17-15-29)23(32)18-26(19-34-20-6-3-2-4-7-20)10-12-31(13-11-26)25(33)24-21(27)8-5-9-22(24)28/h2-9H,10-19H2,1H3
InChIKeyZFCLLPCDEXRYTG-UHFFFAOYSA-N
XLogP4.46
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]acetamide
CID 155990334
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 110081767
2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080101
2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990467
2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110081613
2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080097
2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079815
2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 155990479
2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081518
2-[1-(6-methylpyridine-3-carbonyl)-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 155990482
3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 110081781

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 155990459) is 2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3c(Cl)cccc3Cl)CC2)CC1.
What is the InChIKey of 2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is ZFCLLPCDEXRYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O3/c1-29-14-16-30(17-15-29)23(32)18-26(19-34-20-6-3-2-4-7-20)10-12-31(13-11-26)25(33)24-21(27)8-5-9-22(24)28/h2-9H,10-19H2,1H3.
What are the key properties of 2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 504.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 155990459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).