benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate

C22H26N2O4 — CID 108568813

IUPACbenzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1C
InChIInChI=1S/C22H26N2O4/c1-17-8-9-20(14-18(17)2)27-16-21(25)23-10-12-24(13-11-23)22(26)28-15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyYZDOYMAYKIFMAT-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.16
Rot. Bonds5

About benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate

benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate (PubChem CID 108568813) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate
PubChem CID108568813
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namebenzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1C
InChIInChI=1S/C22H26N2O4/c1-17-8-9-20(14-18(17)2)27-16-21(25)23-10-12-24(13-11-23)22(26)28-15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyYZDOYMAYKIFMAT-UHFFFAOYSA-N
XLogP3.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl aziridine-1-carboxylate;silane
CID 158496499
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
ethyl 4-(2-naphthalen-2-yloxyacetyl)piperazine-1-carboxylate
CID 846270
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535804
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546612
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867807
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
CID 17174686
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate (CID 108568813) is benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate is Cc1ccc(OCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1C.
What is the InChIKey of benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
The InChIKey is YZDOYMAYKIFMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-17-8-9-20(14-18(17)2)27-16-21(25)23-10-12-24(13-11-23)22(26)28-15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108568813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).