4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid

C25H21N3O3 — CID 90655962

IUPAC4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C25H21N3O3/c1-2-28(16-17-12-14-19(15-13-17)25(30)31)24(29)23-26-21-11-7-6-10-20(21)22(27-23)18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H,30,31)
InChIKeyMKAKYVNCTBFMFV-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.66
Rot. Bonds6

About 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid

4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 90655962) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid
PubChem CID90655962
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C25H21N3O3/c1-2-28(16-17-12-14-19(15-13-17)25(30)31)24(29)23-26-21-11-7-6-10-20(21)22(27-23)18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H,30,31)
InChIKeyMKAKYVNCTBFMFV-UHFFFAOYSA-N
XLogP4.66
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid (CID 90655962) is 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid is CCN(Cc1ccc(C(=O)O)cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1.
What is the InChIKey of 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is MKAKYVNCTBFMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-2-28(16-17-12-14-19(15-13-17)25(30)31)24(29)23-26-21-11-7-6-10-20(21)22(27-23)18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H,30,31).
What are the key properties of 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid?
4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 411.46 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 90655962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).