ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate

C18H17N3O2 — CID 2869543

IUPACethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)13-8-10-14(11-9-13)19-17-16-7-5-4-6-15(16)12(2)20-21-17/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyFQQVNCVKUHJUFM-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.86
Rot. Bonds4

About ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate

ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate (PubChem CID 2869543) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate
PubChem CID2869543
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)13-8-10-14(11-9-13)19-17-16-7-5-4-6-15(16)12(2)20-21-17/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyFQQVNCVKUHJUFM-UHFFFAOYSA-N
XLogP3.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate (CID 2869543) is ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate?
The InChIKey is FQQVNCVKUHJUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-3-23-18(22)13-8-10-14(11-9-13)19-17-16-7-5-4-6-15(16)12(2)20-21-17/h4-11H,3H2,1-2H3,(H,19,21).
What are the key properties of ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate?
ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate has a molecular weight of 307.35 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylphthalazin-1-yl)amino]benzoate is sourced from PubChem (CID 2869543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).