2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone

C21H28N2O2S — CID 131949652

IUPAC2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCc1ccsc1CN(C)Cc1ccccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C21H28N2O2S/c1-17-10-13-26-20(17)15-22(2)14-18-8-4-5-9-19(18)25-16-21(24)23-11-6-3-7-12-23/h4-5,8-10,13H,3,6-7,11-12,14-16H2,1-2H3
InChIKeyOUNAKJNDBZCCEG-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.08
Rot. Bonds7

About 2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone

2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 131949652) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID131949652
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCc1ccsc1CN(C)Cc1ccccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C21H28N2O2S/c1-17-10-13-26-20(17)15-22(2)14-18-8-4-5-9-19(18)25-16-21(24)23-11-6-3-7-12-23/h4-5,8-10,13H,3,6-7,11-12,14-16H2,1-2H3
InChIKeyOUNAKJNDBZCCEG-UHFFFAOYSA-N
XLogP4.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[2-(2-aminoethyl)phenoxy]-1-piperidin-1-ylethanone
CID 54931191
2-(2-benzylphenoxy)-1-pyrrolidin-1-ylethanone
CID 78760780
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108547283
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 131944264
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
2-(2-propoxyphenoxy)-1-pyrrolidin-1-ylethanone
CID 112788345
2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 111469398
1-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110366127
2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109310
2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119123813
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone (CID 131949652) is 2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone is Cc1ccsc1CN(C)Cc1ccccc1OCC(=O)N1CCCCC1.
What is the InChIKey of 2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is OUNAKJNDBZCCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-17-10-13-26-20(17)15-22(2)14-18-8-4-5-9-19(18)25-16-21(24)23-11-6-3-7-12-23/h4-5,8-10,13H,3,6-7,11-12,14-16H2,1-2H3.
What are the key properties of 2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone?
2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 372.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 131949652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).