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

C22H25N3O3 — CID 122550142

IUPACethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(Nc2nc(C)nc3ccccc23)cc1
InChIInChI=1S/C22H25N3O3/c1-3-27-21(26)10-6-7-15-28-18-13-11-17(12-14-18)25-22-19-8-4-5-9-20(19)23-16(2)24-22/h4-5,8-9,11-14H,3,6-7,10,15H2,1-2H3,(H,23,24,25)
InChIKeyFTIIAJWBEVBJNQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.79
Rot. Bonds9

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

ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate (PubChem CID 122550142) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate
PubChem CID122550142
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nameethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(Nc2nc(C)nc3ccccc23)cc1
InChIInChI=1S/C22H25N3O3/c1-3-27-21(26)10-6-7-15-28-18-13-11-17(12-14-18)25-22-19-8-4-5-9-20(19)23-16(2)24-22/h4-5,8-9,11-14H,3,6-7,10,15H2,1-2H3,(H,23,24,25)
InChIKeyFTIIAJWBEVBJNQ-UHFFFAOYSA-N
XLogP4.79
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate
CID 122550278
N-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]butanamide
CID 159778120
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
N-(4-ethoxyphenyl)-2-phenylquinazolin-4-amine
CID 2459759
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
2-N-[4-(2-methoxyethoxy)phenyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride
CID 67725035
ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate
CID 168550872
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
ethyl 4-(4-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192536
5-(4-anilinophenoxy)pentanoic acid
CID 43519556

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate?
The IUPAC name of ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate (CID 122550142) is ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate?
The canonical SMILES for ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate is CCOC(=O)CCCCOc1ccc(Nc2nc(C)nc3ccccc23)cc1.
What is the InChIKey of ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate?
The InChIKey is FTIIAJWBEVBJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-27-21(26)10-6-7-15-28-18-13-11-17(12-14-18)25-22-19-8-4-5-9-20(19)23-16(2)24-22/h4-5,8-9,11-14H,3,6-7,10,15H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate?
ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate has a molecular weight of 379.46 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate is sourced from PubChem (CID 122550142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).