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

C20H23N3O3 — CID 113106604

IUPACmethyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C20H23N3O3/c1-26-19(24)17-9-5-6-10-18(17)22-11-13-23(14-12-22)20(25)21-15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,21,25)
InChIKeyDOSVXNZFPSSFGW-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.51
Rot. Bonds4

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

methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate (PubChem CID 113106604) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate
PubChem CID113106604
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C20H23N3O3/c1-26-19(24)17-9-5-6-10-18(17)22-11-13-23(14-12-22)20(25)21-15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,21,25)
InChIKeyDOSVXNZFPSSFGW-UHFFFAOYSA-N
XLogP2.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate
CID 113078376
methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate
CID 113110433
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113106639
methyl 2-[4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111137
4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 27517573
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078399
N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 2-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate (CID 113106604) is methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate is COC(=O)c1ccccc1N1CCN(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate?
The InChIKey is DOSVXNZFPSSFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-19(24)17-9-5-6-10-18(17)22-11-13-23(14-12-22)20(25)21-15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,21,25).
What are the key properties of methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate?
methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate has a molecular weight of 353.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113106604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).