2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid

C17H12ClN3O4 — CID 18796662

IUPAC2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid
SMILESO=C(O)C(Nc1ncnc2ccc(Cl)cc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H12ClN3O4/c18-10-2-3-12-11(6-10)16(20-7-19-12)21-15(17(22)23)9-1-4-13-14(5-9)25-8-24-13/h1-7,15H,8H2,(H,22,23)(H,19,20,21)
InChIKeyZLZDMBLNGPCOFC-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.25
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid

2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid (PubChem CID 18796662) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid
PubChem CID18796662
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid
SMILESO=C(O)C(Nc1ncnc2ccc(Cl)cc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H12ClN3O4/c18-10-2-3-12-11(6-10)16(20-7-19-12)21-15(17(22)23)9-1-4-13-14(5-9)25-8-24-13/h1-7,15H,8H2,(H,22,23)(H,19,20,21)
InChIKeyZLZDMBLNGPCOFC-UHFFFAOYSA-N
XLogP3.25
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)methylamino]ethanol
CID 54410450
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
CID 60992329
6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine
CID 69169474
2-[(7-chloroquinazolin-4-yl)amino]-2-phenylacetamide
CID 86920499
1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methanol
CID 61082005
3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid
CID 84748420
2-anilino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 60990813
N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide
CID 110436193
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid
CID 62541216
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid (CID 18796662) is 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid is O=C(O)C(Nc1ncnc2ccc(Cl)cc12)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid?
The InChIKey is ZLZDMBLNGPCOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c18-10-2-3-12-11(6-10)16(20-7-19-12)21-15(17(22)23)9-1-4-13-14(5-9)25-8-24-13/h1-7,15H,8H2,(H,22,23)(H,19,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid?
2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid has a molecular weight of 357.75 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[(6-chloroquinazolin-4-yl)amino]acetic acid is sourced from PubChem (CID 18796662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).