methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate

C20H21NO4 — CID 20631617

IUPACmethyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)C(C)C)ccc1-c1ccccc1C=O
InChIInChI=1S/C20H21NO4/c1-13(2)19(23)21-11-14-8-9-17(18(10-14)20(24)25-3)16-7-5-4-6-15(16)12-22/h4-10,12-13H,11H2,1-3H3,(H,21,23)
InChIKeyRMHIKKAMFCRDJE-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.22
Rot. Bonds6

About methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate

methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate (PubChem CID 20631617) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate
PubChem CID20631617
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)C(C)C)ccc1-c1ccccc1C=O
InChIInChI=1S/C20H21NO4/c1-13(2)19(23)21-11-14-8-9-17(18(10-14)20(24)25-3)16-7-5-4-6-15(16)12-22/h4-10,12-13H,11H2,1-3H3,(H,21,23)
InChIKeyRMHIKKAMFCRDJE-UHFFFAOYSA-N
XLogP3.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate 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-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
methyl 6-tert-butyl-3-formylazulene-1-carboxylate
CID 15440525
2-[2-(2-methylpropanoyl)phenyl]benzaldehyde
CID 174491970
[3-[(2-methylpropanoylamino)methyl]phenyl] formate
CID 134309861
N-benzyl-2-methylpropanamide;methane
CID 160760567
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60972714
methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate
CID 11068444
methyl 5-[(2-ethylbutanoylamino)methyl]-2-methoxybenzoate
CID 78781017
ethane;2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 169133923
methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate
CID 27817613
methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate
CID 87177710
methyl 5-[[[(2S)-2-but-3-enoxypropanoyl]amino]methyl]-2-methoxybenzoate
CID 95272521

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate?
The IUPAC name of methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate (CID 20631617) is methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate?
The canonical SMILES for methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate is COC(=O)c1cc(CNC(=O)C(C)C)ccc1-c1ccccc1C=O.
What is the InChIKey of methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate?
The InChIKey is RMHIKKAMFCRDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(2)19(23)21-11-14-8-9-17(18(10-14)20(24)25-3)16-7-5-4-6-15(16)12-22/h4-10,12-13H,11H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate?
methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate has a molecular weight of 339.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate is sourced from PubChem (CID 20631617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).