3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene

C28H35N3O2 — CID 143559319

IUPAC3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene
SMILESCN(C)c1cccc(Oc2ccccc2CCC(=O)N2CCNCC2)c1.Cc1ccccc1
InChIInChI=1S/C21H27N3O2.C7H8/c1-23(2)18-7-5-8-19(16-18)26-20-9-4-3-6-17(20)10-11-21(25)24-14-12-22-13-15-24;1-7-5-3-2-4-6-7/h3-9,16,22H,10-15H2,1-2H3;2-6H,1H3
InChIKeyXZXCKXCQVYTNSO-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.90
Rot. Bonds6

About 3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene

3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene (PubChem CID 143559319) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene.

Molecular Properties

Compound Name3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene
PubChem CID143559319
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene
SMILESCN(C)c1cccc(Oc2ccccc2CCC(=O)N2CCNCC2)c1.Cc1ccccc1
InChIInChI=1S/C21H27N3O2.C7H8/c1-23(2)18-7-5-8-19(16-18)26-20-9-4-3-6-17(20)10-11-21(25)24-14-12-22-13-15-24;1-7-5-3-2-4-6-7/h3-9,16,22H,10-15H2,1-2H3;2-6H,1H3
InChIKeyXZXCKXCQVYTNSO-UHFFFAOYSA-N
XLogP4.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene
CID 143559342
3-[2-[3-(hydroxymethyl)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one
CID 143559384
3-(3-phenoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83951681
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
3-(3-methylphenoxy)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402035
3-(2-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one;methane
CID 143559381
3-(2-pentoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83954594
1-[(2R)-2-benzylpiperazin-1-yl]-3-(2-phenoxyphenyl)propan-1-one
CID 16752759
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110818367
2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-1-piperazin-1-ylethanone
CID 61018285

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene?
The IUPAC name of 3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene (CID 143559319) is 3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene.
What is the SMILES notation for 3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene?
The canonical SMILES for 3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene is CN(C)c1cccc(Oc2ccccc2CCC(=O)N2CCNCC2)c1.Cc1ccccc1.
What is the InChIKey of 3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene?
The InChIKey is XZXCKXCQVYTNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.C7H8/c1-23(2)18-7-5-8-19(16-18)26-20-9-4-3-6-17(20)10-11-21(25)24-14-12-22-13-15-24;1-7-5-3-2-4-6-7/h3-9,16,22H,10-15H2,1-2H3;2-6H,1H3.
What are the key properties of 3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene?
3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene has a molecular weight of 445.61 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(dimethylamino)phenoxy]phenyl]-1-piperazin-1-ylpropan-1-one;toluene is sourced from PubChem (CID 143559319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).