2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate

C15H20N4O2 — CID 61493365

IUPAC2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate
SMILESCc1nccn1CCOC(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C15H20N4O2/c1-11-17-6-7-19(11)8-9-21-15(20)13-10-12(16)4-5-14(13)18(2)3/h4-7,10H,8-9,16H2,1-3H3
InChIKeyJDKOCEQRUGVOOU-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.70
Rot. Bonds5

About 2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate

2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate (PubChem CID 61493365) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate
PubChem CID61493365
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate
SMILESCc1nccn1CCOC(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C15H20N4O2/c1-11-17-6-7-19(11)8-9-21-15(20)13-10-12(16)4-5-14(13)18(2)3/h4-7,10H,8-9,16H2,1-3H3
InChIKeyJDKOCEQRUGVOOU-UHFFFAOYSA-N
XLogP1.70
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate
CID 61493741
2-fluoroethyl 5-amino-2-(dimethylamino)benzoate
CID 80695629
2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate
CID 171987057
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate
CID 80700549
3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
CID 54961547
3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
CID 54961449
5-amino-2-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzamide;dihydrochloride
CID 120647272
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate
CID 61322383
5-amino-2-(dimethylamino)-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 61214440
methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate
CID 61493916

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate?
The IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate (CID 61493365) is 2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate?
The canonical SMILES for 2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate is Cc1nccn1CCOC(=O)c1cc(N)ccc1N(C)C.
What is the InChIKey of 2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate?
The InChIKey is JDKOCEQRUGVOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11-17-6-7-19(11)8-9-21-15(20)13-10-12(16)4-5-14(13)18(2)3/h4-7,10H,8-9,16H2,1-3H3.
What are the key properties of 2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate?
2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate has a molecular weight of 288.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate is sourced from PubChem (CID 61493365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).