ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate

C21H25N3O3 — CID 113111246

IUPACethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1CCN(C(=O)Nc2cccc(C)c2)CC1
InChIInChI=1S/C21H25N3O3/c1-3-27-20(25)18-9-4-5-10-19(18)23-11-13-24(14-12-23)21(26)22-17-8-6-7-16(2)15-17/h4-10,15H,3,11-14H2,1-2H3,(H,22,26)
InChIKeyUEVKMFWZLRXWJT-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.53
Rot. Bonds4

About ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate

ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate (PubChem CID 113111246) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
PubChem CID113111246
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Nameethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1CCN(C(=O)Nc2cccc(C)c2)CC1
InChIInChI=1S/C21H25N3O3/c1-3-27-20(25)18-9-4-5-10-19(18)23-11-13-24(14-12-23)21(26)22-17-8-6-7-16(2)15-17/h4-10,15H,3,11-14H2,1-2H3,(H,22,26)
InChIKeyUEVKMFWZLRXWJT-UHFFFAOYSA-N
XLogP3.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112479
methyl 2-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113586
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
methyl 2-[4-[(4-ethoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113775
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
ethyl 2-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113080739
ethyl 2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]benzoate
CID 113080764
methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078399
N-(3-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111218
ethyl 2-[4-(3-methoxybenzoyl)piperazin-1-yl]benzoate
CID 113080742
4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 166184115

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate (CID 113111246) is ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccccc1N1CCN(C(=O)Nc2cccc(C)c2)CC1.
What is the InChIKey of ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The InChIKey is UEVKMFWZLRXWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-3-27-20(25)18-9-4-5-10-19(18)23-11-13-24(14-12-23)21(26)22-17-8-6-7-16(2)15-17/h4-10,15H,3,11-14H2,1-2H3,(H,22,26).
What are the key properties of ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate?
ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113111246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).