methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate

C20H22ClN3O3 — CID 17217880

IUPACmethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-27-19(25)15-6-8-17(9-7-15)22-20(26)24-12-10-23(11-13-24)14-16-4-2-3-5-18(16)21/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyNSUKKOVYQUBODL-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.48
Rot. Bonds4

About methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 17217880) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID17217880
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-27-19(25)15-6-8-17(9-7-15)22-20(26)24-12-10-23(11-13-24)14-16-4-2-3-5-18(16)21/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyNSUKKOVYQUBODL-UHFFFAOYSA-N
XLogP3.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
N-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293497
methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107758
4-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113107729
ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
CID 19574505
4-[(2-bromophenyl)methyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 19293584
methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 7585238
4-[(2-chlorophenyl)methyl]-N-(2,5-dichlorophenyl)piperazine-1-carboxamide
CID 113107765
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 19294945
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate (CID 17217880) is methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is NSUKKOVYQUBODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-27-19(25)15-6-8-17(9-7-15)22-20(26)24-12-10-23(11-13-24)14-16-4-2-3-5-18(16)21/h2-9H,10-14H2,1H3,(H,22,26).
What are the key properties of methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 387.87 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 17217880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).