ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate

C16H25N3O2 — CID 82777267

IUPACethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCN(C(C)C)CC2)c1
InChIInChI=1S/C16H25N3O2/c1-4-21-16(20)13-5-6-14(17)15(11-13)19-9-7-18(8-10-19)12(2)3/h5-6,11-12H,4,7-10,17H2,1-3H3
InChIKeyHDYXUWIYWHLATL-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.98
Rot. Bonds4

About ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate

ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate (PubChem CID 82777267) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
PubChem CID82777267
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCN(C(C)C)CC2)c1
InChIInChI=1S/C16H25N3O2/c1-4-21-16(20)13-5-6-14(17)15(11-13)19-9-7-18(8-10-19)12(2)3/h5-6,11-12H,4,7-10,17H2,1-3H3
InChIKeyHDYXUWIYWHLATL-UHFFFAOYSA-N
XLogP1.98
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
CID 82785705
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433
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CID 82777264
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
CID 82775125
ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458181
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 107877589
ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate
CID 82784881
ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891843
ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
CID 82795590
ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate
CID 82795971
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate?
The IUPAC name of ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate (CID 82777267) is ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate is CCOC(=O)c1ccc(N)c(N2CCN(C(C)C)CC2)c1.
What is the InChIKey of ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate?
The InChIKey is HDYXUWIYWHLATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-21-16(20)13-5-6-14(17)15(11-13)19-9-7-18(8-10-19)12(2)3/h5-6,11-12H,4,7-10,17H2,1-3H3.
What are the key properties of ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate?
ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate has a molecular weight of 291.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate is sourced from PubChem (CID 82777267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).