2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone

C20H29N3O3 — CID 55440445

IUPAC2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCc1cccc(OCC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C20H29N3O3/c1-17-6-5-7-18(14-17)26-16-20(25)23-12-10-21(11-13-23)15-19(24)22-8-3-2-4-9-22/h5-7,14H,2-4,8-13,15-16H2,1H3
InChIKeyGIBQCQCBISJNRV-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.53
Rot. Bonds5

About 2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 55440445) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID55440445
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCc1cccc(OCC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C20H29N3O3/c1-17-6-5-7-18(14-17)26-16-20(25)23-12-10-21(11-13-23)15-19(24)22-8-3-2-4-9-22/h5-7,14H,2-4,8-13,15-16H2,1H3
InChIKeyGIBQCQCBISJNRV-UHFFFAOYSA-N
XLogP1.53
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 78899164
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 704351
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
2-(3-methylphenoxy)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 1360908
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone (CID 55440445) is 2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone is Cc1cccc(OCC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1.
What is the InChIKey of 2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is GIBQCQCBISJNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-17-6-5-7-18(14-17)26-16-20(25)23-12-10-21(11-13-23)15-19(24)22-8-3-2-4-9-22/h5-7,14H,2-4,8-13,15-16H2,1H3.
What are the key properties of 2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 359.47 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 55440445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).