methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate

C21H25N3O3 — CID 113108908

IUPACmethyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)NCCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-20(25)18-7-9-19(10-8-18)23-13-15-24(16-14-23)21(26)22-12-11-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,22,26)
InChIKeyYCLRXEFXGDTPND-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.55
Rot. Bonds5

About methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate

methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate (PubChem CID 113108908) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
PubChem CID113108908
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)NCCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-20(25)18-7-9-19(10-8-18)23-13-15-24(16-14-23)21(26)22-12-11-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,22,26)
InChIKeyYCLRXEFXGDTPND-UHFFFAOYSA-N
XLogP2.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenylethyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113108912
4-(3,5-dimethylphenyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108874
methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate
CID 113109215
methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113108106
methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108763
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
4-(4-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 84526356
4-(4-acetamidophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110204
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697
N-(3-phenylpropyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110182
4-(3,4-dimethoxyphenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110199

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate (CID 113108908) is methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)NCCc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate?
The InChIKey is YCLRXEFXGDTPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-20(25)18-7-9-19(10-8-18)23-13-15-24(16-14-23)21(26)22-12-11-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,22,26).
What are the key properties of methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate?
methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate has a molecular weight of 367.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113108908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).