methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate

C19H23N3O3 — CID 133460829

IUPACmethyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(CNc2nc(C)nc3c2CCCC3)c1
InChIInChI=1S/C19H23N3O3/c1-13-21-17-9-4-3-8-16(17)19(22-13)20-11-14-6-5-7-15(10-14)25-12-18(23)24-2/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,20,21,22)
InChIKeyQGRMEHPROKSVIO-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.83
Rot. Bonds6

About methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate

methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate (PubChem CID 133460829) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate
PubChem CID133460829
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namemethyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(CNc2nc(C)nc3c2CCCC3)c1
InChIInChI=1S/C19H23N3O3/c1-13-21-17-9-4-3-8-16(17)19(22-13)20-11-14-6-5-7-15(10-14)25-12-18(23)24-2/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,20,21,22)
InChIKeyQGRMEHPROKSVIO-UHFFFAOYSA-N
XLogP2.83
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate (CID 133460829) is methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate is COC(=O)COc1cccc(CNc2nc(C)nc3c2CCCC3)c1.
What is the InChIKey of methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate?
The InChIKey is QGRMEHPROKSVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-21-17-9-4-3-8-16(17)19(22-13)20-11-14-6-5-7-15(10-14)25-12-18(23)24-2/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate?
methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate has a molecular weight of 341.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenoxy]acetate is sourced from PubChem (CID 133460829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).