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

C20H23N3O3 — CID 113111065

IUPACmethyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C20H23N3O3/c1-15-5-3-4-6-18(15)22-11-13-23(14-12-22)20(25)21-17-9-7-16(8-10-17)19(24)26-2/h3-10H,11-14H2,1-2H3,(H,21,25)
InChIKeyBZASELNAMPKDBJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.14
Rot. Bonds3

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

methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 113111065) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID113111065
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C20H23N3O3/c1-15-5-3-4-6-18(15)22-11-13-23(14-12-22)20(25)21-17-9-7-16(8-10-17)19(24)26-2/h3-10H,11-14H2,1-2H3,(H,21,25)
InChIKeyBZASELNAMPKDBJ-UHFFFAOYSA-N
XLogP3.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111851
N-(4-methoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 30938006
N-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113111056
4-(2-methylphenyl)-N-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111071
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
N-(3-bromo-4-methylphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113111047
methyl 2-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113629
methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113008
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate (CID 113111065) is methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is BZASELNAMPKDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15-5-3-4-6-18(15)22-11-13-23(14-12-22)20(25)21-17-9-7-16(8-10-17)19(24)26-2/h3-10H,11-14H2,1-2H3,(H,21,25).
What are the key properties of methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 353.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113111065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).