ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate

C15H20N4O2 — CID 82775115

IUPACethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCCc2nccn2C)c1
InChIInChI=1S/C15H20N4O2/c1-3-21-15(20)11-4-5-12(16)13(10-11)17-7-6-14-18-8-9-19(14)2/h4-5,8-10,17H,3,6-7,16H2,1-2H3
InChIKeyARXPTPODAHLDGW-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.83
Rot. Bonds6

About ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate

ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate (PubChem CID 82775115) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
PubChem CID82775115
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nameethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCCc2nccn2C)c1
InChIInChI=1S/C15H20N4O2/c1-3-21-15(20)11-4-5-12(16)13(10-11)17-7-6-14-18-8-9-19(14)2/h4-5,8-10,17H,3,6-7,16H2,1-2H3
InChIKeyARXPTPODAHLDGW-UHFFFAOYSA-N
XLogP1.83
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate
CID 82778103
ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate
CID 106407389
4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 104711813
ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240801
methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
CID 63296011
methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 82796444
2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine
CID 63061895
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate
CID 106240841
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate
CID 114528693
4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 63356921

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate?
The IUPAC name of ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate (CID 82775115) is ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate is CCOC(=O)c1ccc(N)c(NCCc2nccn2C)c1.
What is the InChIKey of ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate?
The InChIKey is ARXPTPODAHLDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-21-15(20)11-4-5-12(16)13(10-11)17-7-6-14-18-8-9-19(14)2/h4-5,8-10,17H,3,6-7,16H2,1-2H3.
What are the key properties of ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate?
ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate has a molecular weight of 288.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate is sourced from PubChem (CID 82775115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).