ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate

C22H26N2O4 — CID 2976842

IUPACethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(COc3cccc(C)c3)cc2)CC1
InChIInChI=1S/C22H26N2O4/c1-3-27-22(26)24-13-11-23(12-14-24)21(25)19-9-7-18(8-10-19)16-28-20-6-4-5-17(2)15-20/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyHEDNCJAFGIUVAI-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.49
Rot. Bonds5

About ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 2976842) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate
PubChem CID2976842
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(COc3cccc(C)c3)cc2)CC1
InChIInChI=1S/C22H26N2O4/c1-3-27-22(26)24-13-11-23(12-14-24)21(25)19-9-7-18(8-10-19)16-28-20-6-4-5-17(2)15-20/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyHEDNCJAFGIUVAI-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(phenoxymethyl)benzoyl]piperazine-1-carboxylate
CID 6457055
ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate
CID 19491133
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
(4-methoxyphenyl)-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]methanone
CID 46666074
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]ethanone
CID 34840464
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495905
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 55890801
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate
CID 2050328

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate (CID 2976842) is ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(COc3cccc(C)c3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is HEDNCJAFGIUVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-27-22(26)24-13-11-23(12-14-24)21(25)19-9-7-18(8-10-19)16-28-20-6-4-5-17(2)15-20/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2976842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).