methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate

C21H25NO5 — CID 70250837

IUPACmethyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate
SMILESCOC(=O)c1cc(OCC2COC(C)(C)O2)cc(-c2ccc(C)cc2N)c1
InChIInChI=1S/C21H25NO5/c1-13-5-6-18(19(22)7-13)14-8-15(20(23)24-4)10-16(9-14)25-11-17-12-26-21(2,3)27-17/h5-10,17H,11-12,22H2,1-4H3
InChIKeyQFWPRSGXWREJQQ-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.56
Rot. Bonds5

About methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate

methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate (PubChem CID 70250837) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate
PubChem CID70250837
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate
SMILESCOC(=O)c1cc(OCC2COC(C)(C)O2)cc(-c2ccc(C)cc2N)c1
InChIInChI=1S/C21H25NO5/c1-13-5-6-18(19(22)7-13)14-8-15(20(23)24-4)10-16(9-14)25-11-17-12-26-21(2,3)27-17/h5-10,17H,11-12,22H2,1-4H3
InChIKeyQFWPRSGXWREJQQ-UHFFFAOYSA-N
XLogP3.56
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate?
The IUPAC name of methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate (CID 70250837) is methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate.
What is the SMILES notation for methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate?
The canonical SMILES for methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate is COC(=O)c1cc(OCC2COC(C)(C)O2)cc(-c2ccc(C)cc2N)c1.
What is the InChIKey of methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate?
The InChIKey is QFWPRSGXWREJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-13-5-6-18(19(22)7-13)14-8-15(20(23)24-4)10-16(9-14)25-11-17-12-26-21(2,3)27-17/h5-10,17H,11-12,22H2,1-4H3.
What are the key properties of methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate?
methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate has a molecular weight of 371.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-methylphenyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]benzoate is sourced from PubChem (CID 70250837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).