methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate

C21H25N3O3 — CID 113111851

IUPACmethyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(c3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-15-5-4-6-16(2)19(15)23-11-13-24(14-12-23)21(26)22-18-9-7-17(8-10-18)20(25)27-3/h4-10H,11-14H2,1-3H3,(H,22,26)
InChIKeyJLZDTPZCIGPQJW-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.44
Rot. Bonds3

About methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 113111851) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID113111851
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(c3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-15-5-4-6-16(2)19(15)23-11-13-24(14-12-23)21(26)22-18-9-7-17(8-10-18)20(25)27-3/h4-10H,11-14H2,1-3H3,(H,22,26)
InChIKeyJLZDTPZCIGPQJW-UHFFFAOYSA-N
XLogP3.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111065
4-(2,6-dimethylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3688554
N-(4-acetamidophenyl)-4-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111849
4-(2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111667
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112397
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 113114384
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
N-(4-acetylphenyl)-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113114241
methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
CID 113104639

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate (CID 113111851) is methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(c3c(C)cccc3C)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is JLZDTPZCIGPQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-5-4-6-16(2)19(15)23-11-13-24(14-12-23)21(26)22-18-9-7-17(8-10-18)20(25)27-3/h4-10H,11-14H2,1-3H3,(H,22,26).
What are the key properties of methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113111851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).