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

C20H22ClN3O3 — CID 113107758

IUPACmethyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClN3O3/c1-27-19(25)16-7-3-5-9-18(16)22-20(26)24-12-10-23(11-13-24)14-15-6-2-4-8-17(15)21/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyHCJMWBNEYUNUNB-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.48
Rot. Bonds4

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

methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 113107758) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID113107758
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClN3O3/c1-27-19(25)16-7-3-5-9-18(16)22-20(26)24-12-10-23(11-13-24)14-15-6-2-4-8-17(15)21/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyHCJMWBNEYUNUNB-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

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Related Compounds

methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 17217880
methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 2206454
ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113108045
4-[(2-chlorophenyl)methyl]-N-(2,5-dichlorophenyl)piperazine-1-carboxamide
CID 113107765
N-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293497
N-(2-chlorophenyl)-4-[(2,3-dibromophenyl)methyl]piperazine-1-carboxamide
CID 141151957
4-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113107729
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
methyl 2-[[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]amino]benzoate
CID 55536184
methyl 2-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45007794

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate (CID 113107758) is methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is HCJMWBNEYUNUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-27-19(25)16-7-3-5-9-18(16)22-20(26)24-12-10-23(11-13-24)14-15-6-2-4-8-17(15)21/h2-9H,10-14H2,1H3,(H,22,26).
What are the key properties of methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
methyl 2-[[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 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113107758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).