ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate

C21H27N3O2 — CID 5012843

IUPACethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(C)ccc3C)CC2)c(N)c1
InChIInChI=1S/C21H27N3O2/c1-4-26-21(25)17-7-8-19(18(22)14-17)23-9-11-24(12-10-23)20-13-15(2)5-6-16(20)3/h5-8,13-14H,4,9-12,22H2,1-3H3
InChIKeyGFAUIABUPXQSOC-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.39
Rot. Bonds4

About ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate

ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate (PubChem CID 5012843) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate
PubChem CID5012843
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Nameethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(C)ccc3C)CC2)c(N)c1
InChIInChI=1S/C21H27N3O2/c1-4-26-21(25)17-7-8-19(18(22)14-17)23-9-11-24(12-10-23)20-13-15(2)5-6-16(20)3/h5-8,13-14H,4,9-12,22H2,1-3H3
InChIKeyGFAUIABUPXQSOC-UHFFFAOYSA-N
XLogP3.39
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate?
The IUPAC name of ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate (CID 5012843) is ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(c3cc(C)ccc3C)CC2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate?
The InChIKey is GFAUIABUPXQSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-4-26-21(25)17-7-8-19(18(22)14-17)23-9-11-24(12-10-23)20-13-15(2)5-6-16(20)3/h5-8,13-14H,4,9-12,22H2,1-3H3.
What are the key properties of ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate?
ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate has a molecular weight of 353.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 5012843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).