ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate

C20H21N5O3 — CID 47039945

IUPACethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccnc(-n3ccnc3C)c2)cc1
InChIInChI=1S/C20H21N5O3/c1-3-28-19(26)16-4-6-17(7-5-16)24-20(27)23-13-15-8-9-22-18(12-15)25-11-10-21-14(25)2/h4-12H,3,13H2,1-2H3,(H2,23,24,27)
InChIKeyREJWICBGFGQVML-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.07
Rot. Bonds6

About ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate

ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate (PubChem CID 47039945) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate
PubChem CID47039945
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Nameethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccnc(-n3ccnc3C)c2)cc1
InChIInChI=1S/C20H21N5O3/c1-3-28-19(26)16-4-6-17(7-5-16)24-20(27)23-13-15-8-9-22-18(12-15)25-11-10-21-14(25)2/h4-12H,3,13H2,1-2H3,(H2,23,24,27)
InChIKeyREJWICBGFGQVML-UHFFFAOYSA-N
XLogP3.07
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate (CID 47039945) is ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCc2ccnc(-n3ccnc3C)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate?
The InChIKey is REJWICBGFGQVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-3-28-19(26)16-4-6-17(7-5-16)24-20(27)23-13-15-8-9-22-18(12-15)25-11-10-21-14(25)2/h4-12H,3,13H2,1-2H3,(H2,23,24,27).
What are the key properties of ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate?
ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 47039945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).