ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate

C17H23N3O2 — CID 59198635

IUPACethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(-n2ccnc2C(CC)CC)c1
InChIInChI=1S/C17H23N3O2/c1-4-12(5-2)16-19-9-10-20(16)15-11-13(7-8-14(15)18)17(21)22-6-3/h7-12H,4-6,18H2,1-3H3
InChIKeySYNKMZJCVVEWOO-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.53
Rot. Bonds6

About ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate

ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate (PubChem CID 59198635) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate
PubChem CID59198635
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nameethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(-n2ccnc2C(CC)CC)c1
InChIInChI=1S/C17H23N3O2/c1-4-12(5-2)16-19-9-10-20(16)15-11-13(7-8-14(15)18)17(21)22-6-3/h7-12H,4-6,18H2,1-3H3
InChIKeySYNKMZJCVVEWOO-UHFFFAOYSA-N
XLogP3.53
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.53
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 3-amino-4-(2-ethylimidazol-1-yl)benzoate
CID 61405600
ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate
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ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
CID 82785705
tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate
CID 10588382
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
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ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 82777267
ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
CID 82795590
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate
CID 82795923
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433
ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
CID 82775125
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate?
The IUPAC name of ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate (CID 59198635) is ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate is CCOC(=O)c1ccc(N)c(-n2ccnc2C(CC)CC)c1.
What is the InChIKey of ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate?
The InChIKey is SYNKMZJCVVEWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-12(5-2)16-19-9-10-20(16)15-11-13(7-8-14(15)18)17(21)22-6-3/h7-12H,4-6,18H2,1-3H3.
What are the key properties of ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate?
ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate has a molecular weight of 301.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate is sourced from PubChem (CID 59198635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).