methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate

C20H20N4O3 — CID 3810265

IUPACmethyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C20H20N4O3/c1-27-19(25)16-3-2-4-17(13-16)22-20(26)24-11-9-23(10-12-24)18-7-5-15(14-21)6-8-18/h2-8,13H,9-12H2,1H3,(H,22,26)
InChIKeyPZTQTGBGIRUIEO-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.70
Rot. Bonds3

About methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate

methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 3810265) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID3810265
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C20H20N4O3/c1-27-19(25)16-3-2-4-17(13-16)22-20(26)24-11-9-23(10-12-24)18-7-5-15(14-21)6-8-18/h2-8,13H,9-12H2,1H3,(H,22,26)
InChIKeyPZTQTGBGIRUIEO-UHFFFAOYSA-N
XLogP2.70
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-cyanophenyl)-N-phenylpiperazine-1-carboxamide
CID 113081072
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
4-(4-cyanophenyl)-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111826
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
4-(3-cyanophenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113611
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3676674
4-(3-cyanophenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 113111248
4-(4-cyanophenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 23799232
methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4585188
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate (CID 3810265) is methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCN(c3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is PZTQTGBGIRUIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-27-19(25)16-3-2-4-17(13-16)22-20(26)24-11-9-23(10-12-24)18-7-5-15(14-21)6-8-18/h2-8,13H,9-12H2,1H3,(H,22,26).
What are the key properties of methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate?
methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 364.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 3810265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).