2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C27H35N3O3 — CID 125017426

IUPAC2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(C(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C27H35N3O3/c1-22-9-11-23(12-10-22)26(32)30-14-6-13-27(20-30,21-33-24-7-4-3-5-8-24)19-25(31)29-17-15-28(2)16-18-29/h3-5,7-12H,6,13-21H2,1-2H3/t27-/m0/s1
InChIKeyXHIYKBRCWFOBSR-MHZLTWQESA-N
MW449.60 g/mol
LogP3.46
Rot. Bonds6

About 2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 125017426) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID125017426
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(C(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C27H35N3O3/c1-22-9-11-23(12-10-22)26(32)30-14-6-13-27(20-30,21-33-24-7-4-3-5-8-24)19-25(31)29-17-15-28(2)16-18-29/h3-5,7-12H,6,13-21H2,1-2H3/t27-/m0/s1
InChIKeyXHIYKBRCWFOBSR-MHZLTWQESA-N
XLogP3.46
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 125024237
2-[1-(2-fluorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081498
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 155990434
2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081518
(2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124966274
2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124982974
2-[3-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078064
2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125021564
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124980872
1-morpholin-4-yl-2-[3-(phenoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]ethanone
CID 110081692

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 125017426) is 2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1ccc(C(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)cc1.
What is the InChIKey of 2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is XHIYKBRCWFOBSR-MHZLTWQESA-N. The full InChI is InChI=1S/C27H35N3O3/c1-22-9-11-23(12-10-22)26(32)30-14-6-13-27(20-30,21-33-24-7-4-3-5-8-24)19-25(31)29-17-15-28(2)16-18-29/h3-5,7-12H,6,13-21H2,1-2H3/t27-/m0/s1.
What are the key properties of 2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 449.60 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 125017426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).