methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate

C20H23N3O3 — CID 47039900

IUPACmethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O3/c1-26-19(24)17-7-9-18(10-8-17)21-20(25)23-13-11-22(12-14-23)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,25)
InChIKeyFLKOLMAQPYJVIR-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.82
Rot. Bonds4

About methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate

methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate (PubChem CID 47039900) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
PubChem CID47039900
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O3/c1-26-19(24)17-7-9-18(10-8-17)21-20(25)23-13-11-22(12-14-23)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,25)
InChIKeyFLKOLMAQPYJVIR-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 17217880
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 109002062
4-benzyl-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 108894755
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate
CID 24783887
methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107903
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461
methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113109144
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140895054
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate (CID 47039900) is methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate?
The InChIKey is FLKOLMAQPYJVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-19(24)17-7-9-18(10-8-17)21-20(25)23-13-11-22(12-14-23)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,25).
What are the key properties of methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate?
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate has a molecular weight of 353.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 47039900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).