3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid

C25H23N3O3 — CID 42809427

IUPAC3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid
SMILESCOc1ccc(-c2nc(N(CCC(=O)O)Cc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C25H23N3O3/c1-31-20-13-11-19(12-14-20)24-26-22-10-6-5-9-21(22)25(27-24)28(16-15-23(29)30)17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,29,30)
InChIKeyXBJAGBJLCBNUPS-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.79
Rot. Bonds8

About 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid

3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid (PubChem CID 42809427) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid
PubChem CID42809427
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid
SMILESCOc1ccc(-c2nc(N(CCC(=O)O)Cc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C25H23N3O3/c1-31-20-13-11-19(12-14-20)24-26-22-10-6-5-9-21(22)25(27-24)28(16-15-23(29)30)17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,29,30)
InChIKeyXBJAGBJLCBNUPS-UHFFFAOYSA-N
XLogP4.79
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-N-(1-phenylethyl)propanamide
CID 24718265
N,N-diethyl-2-(4-methoxyphenyl)quinazolin-4-amine
CID 20963147
3-[2-methoxyethyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-1-morpholin-4-ylpropan-1-one
CID 46133920
3-[2-carboxyethyl-(2-pyridin-2-ylquinazolin-4-yl)amino]propanoic acid
CID 59273870
N-benzyl-2-(4-methoxyphenyl)quinazolin-4-amine
CID 949742
2-(4-methoxyphenyl)-4-methylquinazoline
CID 15566164
3-[2-(4-methoxyphenyl)quinolin-4-yl]propanoic acid;hydrochloride
CID 170330696
1-(4-ethylpiperazin-1-yl)-3-[(2-phenylquinazolin-4-yl)-propylamino]propan-1-one
CID 42809522
methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
CID 55513095
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
2-[[2-(4-chlorophenyl)quinazolin-4-yl]-ethylamino]ethanol
CID 23988114
3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid
CID 82317360

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid (CID 42809427) is 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid is COc1ccc(-c2nc(N(CCC(=O)O)Cc3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid?
The InChIKey is XBJAGBJLCBNUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-31-20-13-11-19(12-14-20)24-26-22-10-6-5-9-21(22)25(27-24)28(16-15-23(29)30)17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,29,30).
What are the key properties of 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid?
3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid has a molecular weight of 413.48 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 42809427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).