ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate

C22H25N3O4 — CID 122550278

IUPACethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(Nc2nc(C)nc3ccccc23)ccc1OC
InChIInChI=1S/C22H25N3O4/c1-4-28-21(26)10-7-13-29-20-14-16(11-12-19(20)27-3)25-22-17-8-5-6-9-18(17)23-15(2)24-22/h5-6,8-9,11-12,14H,4,7,10,13H2,1-3H3,(H,23,24,25)
InChIKeyUHIOKBIIWZAGBX-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.41
Rot. Bonds9

About ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate

ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate (PubChem CID 122550278) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate
PubChem CID122550278
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(Nc2nc(C)nc3ccccc23)ccc1OC
InChIInChI=1S/C22H25N3O4/c1-4-28-21(26)10-7-13-29-20-14-16(11-12-19(20)27-3)25-22-17-8-5-6-9-18(17)23-15(2)24-22/h5-6,8-9,11-12,14H,4,7,10,13H2,1-3H3,(H,23,24,25)
InChIKeyUHIOKBIIWZAGBX-UHFFFAOYSA-N
XLogP4.41
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate with MolForge

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Related Compounds

ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate
CID 122550142
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
N-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]butanamide
CID 159778120
ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 68672933
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
ethyl 4-[2-methoxy-5-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]butanoate
CID 168618726
ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate
CID 141400565
ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate
CID 169403958
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
ethyl 4-(3,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 6615329
ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
CID 100997472
2-(3,4-dimethoxyanilino)quinoline-4-carboxylic acid
CID 5076484

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate (CID 122550278) is ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate is CCOC(=O)CCCOc1cc(Nc2nc(C)nc3ccccc23)ccc1OC.
What is the InChIKey of ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate?
The InChIKey is UHIOKBIIWZAGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-28-21(26)10-7-13-29-20-14-16(11-12-19(20)27-3)25-22-17-8-5-6-9-18(17)23-15(2)24-22/h5-6,8-9,11-12,14H,4,7,10,13H2,1-3H3,(H,23,24,25).
What are the key properties of ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate?
ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate has a molecular weight of 395.46 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate is sourced from PubChem (CID 122550278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).