4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate

C21H21N2O5- — CID 2050328

IUPAC4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3ccc(C(=O)[O-])cc3)CC2)c1
InChIInChI=1S/C21H22N2O5/c1-15-3-2-4-18(13-15)28-14-19(24)22-9-11-23(12-10-22)20(25)16-5-7-17(8-6-16)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)/p-1
InChIKeyPLPLQIKAUHMNCA-UHFFFAOYSA-M
MW381.41 g/mol
LogP0.72
Rot. Bonds5

About 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate

4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate (PubChem CID 2050328) has the molecular formula C21H21N2O5- and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Name4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate
PubChem CID2050328
Molecular FormulaC21H21N2O5-
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3ccc(C(=O)[O-])cc3)CC2)c1
InChIInChI=1S/C21H22N2O5/c1-15-3-2-4-18(13-15)28-14-19(24)22-9-11-23(12-10-22)20(25)16-5-7-17(8-6-16)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)/p-1
InChIKeyPLPLQIKAUHMNCA-UHFFFAOYSA-M
XLogP0.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 1072097
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 32531171
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072062
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate
CID 2050617
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate?
The IUPAC name of 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate (CID 2050328) is 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate.
What is the SMILES notation for 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate?
The canonical SMILES for 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate is Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccc(C(=O)[O-])cc3)CC2)c1.
What is the InChIKey of 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate?
The InChIKey is PLPLQIKAUHMNCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N2O5/c1-15-3-2-4-18(13-15)28-14-19(24)22-9-11-23(12-10-22)20(25)16-5-7-17(8-6-16)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)/p-1.
What are the key properties of 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate?
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate has a molecular weight of 381.41 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 2050328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).