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

C21H25N3O3 — CID 113112107

IUPACmethyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCc1ccc(N2CCN(C(=O)Nc3ccccc3C(=O)OC)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-3-16-8-10-17(11-9-16)23-12-14-24(15-13-23)21(26)22-19-7-5-4-6-18(19)20(25)27-2/h4-11H,3,12-15H2,1-2H3,(H,22,26)
InChIKeyDWDHMBDOOVYYJH-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.39
Rot. Bonds4

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

methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 113112107) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID113112107
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCc1ccc(N2CCN(C(=O)Nc3ccccc3C(=O)OC)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-3-16-8-10-17(11-9-16)23-12-14-24(15-13-23)21(26)22-19-7-5-4-6-18(19)20(25)27-2/h4-11H,3,12-15H2,1-2H3,(H,22,26)
InChIKeyDWDHMBDOOVYYJH-UHFFFAOYSA-N
XLogP3.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 58258510
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3854777
methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 113114335
methyl 2-[[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]amino]benzoate
CID 55536184
methyl 2-[4-[(2-ethoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113699
methyl 2-[[4-(4-ethyl-3-oxoquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate
CID 53070062
methyl 2-[4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111137
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 46323958

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate (CID 113112107) is methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate is CCc1ccc(N2CCN(C(=O)Nc3ccccc3C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is DWDHMBDOOVYYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-3-16-8-10-17(11-9-16)23-12-14-24(15-13-23)21(26)22-19-7-5-4-6-18(19)20(25)27-2/h4-11H,3,12-15H2,1-2H3,(H,22,26).
What are the key properties of methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113112107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).