ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate

C22H25N3O2 — CID 23734012

IUPACethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(C(CC)CC)nc3ccccc23)c1
InChIInChI=1S/C22H25N3O2/c1-4-15(5-2)20-24-19-13-8-7-12-18(19)21(25-20)23-17-11-9-10-16(14-17)22(26)27-6-3/h7-15H,4-6H2,1-3H3,(H,23,24,25)
InChIKeyZZSZPUSPSUWBIP-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.45
Rot. Bonds7

About ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate

ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate (PubChem CID 23734012) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate
PubChem CID23734012
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Nameethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(C(CC)CC)nc3ccccc23)c1
InChIInChI=1S/C22H25N3O2/c1-4-15(5-2)20-24-19-13-8-7-12-18(19)21(25-20)23-17-11-9-10-16(14-17)22(26)27-6-3/h7-15H,4-6H2,1-3H3,(H,23,24,25)
InChIKeyZZSZPUSPSUWBIP-UHFFFAOYSA-N
XLogP5.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate (CID 23734012) is ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2nc(C(CC)CC)nc3ccccc23)c1.
What is the InChIKey of ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate?
The InChIKey is ZZSZPUSPSUWBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-4-15(5-2)20-24-19-13-8-7-12-18(19)21(25-20)23-17-11-9-10-16(14-17)22(26)27-6-3/h7-15H,4-6H2,1-3H3,(H,23,24,25).
What are the key properties of ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate?
ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate has a molecular weight of 363.46 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate is sourced from PubChem (CID 23734012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).