2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

C26H33ClN4O3 — CID 110079815

IUPAC2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)cn1
InChIInChI=1S/C26H33ClN4O3/c1-20-6-7-21(18-28-20)25(33)31-10-8-26(9-11-31,19-34-23-5-3-4-22(27)16-23)17-24(32)30-14-12-29(2)13-15-30/h3-7,16,18H,8-15,17,19H2,1-2H3
InChIKeyYXURQNZTNCXXOC-UHFFFAOYSA-N
MW485.03 g/mol
LogP3.51
Rot. Bonds6

About 2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110079815) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110079815
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC Name2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)cn1
InChIInChI=1S/C26H33ClN4O3/c1-20-6-7-21(18-28-20)25(33)31-10-8-26(9-11-31,19-34-23-5-3-4-22(27)16-23)17-24(32)30-14-12-29(2)13-15-30/h3-7,16,18H,8-15,17,19H2,1-2H3
InChIKeyYXURQNZTNCXXOC-UHFFFAOYSA-N
XLogP3.51
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(6-methylpyridine-3-carbonyl)-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 155990482
2-[4-[(3-chlorophenoxy)methyl]-1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079915
2-[3-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078064
2-[1-(3-chlorobenzoyl)-4-[(3-chlorophenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079907
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-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079910
2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990459
2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124957656
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080830
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110079782
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124989837
2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080097

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110079815) is 2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1ccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)cn1.
What is the InChIKey of 2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is YXURQNZTNCXXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-20-6-7-21(18-28-20)25(33)31-10-8-26(9-11-31,19-34-23-5-3-4-22(27)16-23)17-24(32)30-14-12-29(2)13-15-30/h3-7,16,18H,8-15,17,19H2,1-2H3.
What are the key properties of 2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 485.03 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110079815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).