methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate

C21H25N3O3 — CID 113111486

IUPACmethyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)Nc3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C21H25N3O3/c1-15-7-8-19(16(2)13-15)22-21(26)24-11-9-23(10-12-24)18-6-4-5-17(14-18)20(25)27-3/h4-8,13-14H,9-12H2,1-3H3,(H,22,26)
InChIKeyJZGRYYKEJNFWPT-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.44
Rot. Bonds3

About methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate

methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate (PubChem CID 113111486) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
PubChem CID113111486
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)Nc3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C21H25N3O3/c1-15-7-8-19(16(2)13-15)22-21(26)24-11-9-23(10-12-24)18-6-4-5-17(14-18)20(25)27-3/h4-8,13-14H,9-12H2,1-3H3,(H,22,26)
InChIKeyJZGRYYKEJNFWPT-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 3-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113513
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
CID 113078450
4-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111468
methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112396
4-(3-chlorophenyl)-N-(2-methoxy-4-methylphenyl)piperazine-1-carboxamide
CID 60562585
methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate
CID 113104367
methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate
CID 108986079
methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate
CID 113110616
methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate
CID 113103909
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate (CID 113111486) is methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate is COC(=O)c1cccc(N2CCN(C(=O)Nc3ccc(C)cc3C)CC2)c1.
What is the InChIKey of methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The InChIKey is JZGRYYKEJNFWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-7-8-19(16(2)13-15)22-21(26)24-11-9-23(10-12-24)18-6-4-5-17(14-18)20(25)27-3/h4-8,13-14H,9-12H2,1-3H3,(H,22,26).
What are the key properties of methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate?
methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]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 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113111486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).