ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate

C16H17N3O3 — CID 6470978

IUPACethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C16H17N3O3/c1-2-22-15(20)13-5-7-14(8-6-13)19-16(21)18-11-12-4-3-9-17-10-12/h3-10H,2,11H2,1H3,(H2,18,19,21)
InChIKeyXBRZKRDYSHVZSA-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.58
Rot. Bonds5

About ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate

ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate (PubChem CID 6470978) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate
PubChem CID6470978
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Nameethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C16H17N3O3/c1-2-22-15(20)13-5-7-14(8-6-13)19-16(21)18-11-12-4-3-9-17-10-12/h3-10H,2,11H2,1H3,(H2,18,19,21)
InChIKeyXBRZKRDYSHVZSA-UHFFFAOYSA-N
XLogP2.58
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate (CID 6470978) is ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate?
The InChIKey is XBRZKRDYSHVZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-2-22-15(20)13-5-7-14(8-6-13)19-16(21)18-11-12-4-3-9-17-10-12/h3-10H,2,11H2,1H3,(H2,18,19,21).
What are the key properties of ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate?
ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate has a molecular weight of 299.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 6470978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).