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

C19H28N2O4 — CID 108568741

IUPACbutyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)COc2cccc(C)c2C)CC1
InChIInChI=1S/C19H28N2O4/c1-4-5-13-24-19(23)21-11-9-20(10-12-21)18(22)14-25-17-8-6-7-15(2)16(17)3/h6-8H,4-5,9-14H2,1-3H3
InChIKeyBFKIMWUPQRXBRQ-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.76
Rot. Bonds6

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

butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate (PubChem CID 108568741) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate
PubChem CID108568741
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Namebutyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)COc2cccc(C)c2C)CC1
InChIInChI=1S/C19H28N2O4/c1-4-5-13-24-19(23)21-11-9-20(10-12-21)18(22)14-25-17-8-6-7-15(2)16(17)3/h6-8H,4-5,9-14H2,1-3H3
InChIKeyBFKIMWUPQRXBRQ-UHFFFAOYSA-N
XLogP2.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277
N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]butane-1-sulfonamide
CID 108565033
butyl 4-(2-methoxyacetyl)piperazine-1-carboxylate
CID 108569961
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031
2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 108533699

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate (CID 108568741) is butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)COc2cccc(C)c2C)CC1.
What is the InChIKey of butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
The InChIKey is BFKIMWUPQRXBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-4-5-13-24-19(23)21-11-9-20(10-12-21)18(22)14-25-17-8-6-7-15(2)16(17)3/h6-8H,4-5,9-14H2,1-3H3.
What are the key properties of butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108568741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).