ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate

C27H25N3O3 — CID 90655961

IUPACethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(CC)C(=O)c2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C27H25N3O3/c1-3-30(18-19-14-16-21(17-15-19)27(32)33-4-2)26(31)25-28-23-13-9-8-12-22(23)24(29-25)20-10-6-5-7-11-20/h5-17H,3-4,18H2,1-2H3
InChIKeyNDOJIRIZKADQHJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.14
Rot. Bonds7

About ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate

ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate (PubChem CID 90655961) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate
PubChem CID90655961
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Nameethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(CC)C(=O)c2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C27H25N3O3/c1-3-30(18-19-14-16-21(17-15-19)27(32)33-4-2)26(31)25-28-23-13-9-8-12-22(23)24(29-25)20-10-6-5-7-11-20/h5-17H,3-4,18H2,1-2H3
InChIKeyNDOJIRIZKADQHJ-UHFFFAOYSA-N
XLogP5.14
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate (CID 90655961) is ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate is CCOC(=O)c1ccc(CN(CC)C(=O)c2nc(-c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate?
The InChIKey is NDOJIRIZKADQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-3-30(18-19-14-16-21(17-15-19)27(32)33-4-2)26(31)25-28-23-13-9-8-12-22(23)24(29-25)20-10-6-5-7-11-20/h5-17H,3-4,18H2,1-2H3.
What are the key properties of ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate?
ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate has a molecular weight of 439.52 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 90655961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).