propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate

C15H21NO4 — CID 82316672

IUPACpropyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NCC(C)C(=O)OC)cc1
InChIInChI=1S/C15H21NO4/c1-4-9-20-15(18)12-5-7-13(8-6-12)16-10-11(2)14(17)19-3/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyCYUUWDKQWZCSGA-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.47
Rot. Bonds7

About propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate

propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate (PubChem CID 82316672) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
PubChem CID82316672
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namepropyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NCC(C)C(=O)OC)cc1
InChIInChI=1S/C15H21NO4/c1-4-9-20-15(18)12-5-7-13(8-6-12)16-10-11(2)14(17)19-3/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyCYUUWDKQWZCSGA-UHFFFAOYSA-N
XLogP2.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]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

methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
propyl 4-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316616
methyl 3-(4-ethoxyanilino)-2-methylpropanoate
CID 43538385
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81414678
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
propyl 4-[2-(methylamino)propanoylamino]benzoate
CID 60718902
methyl 2-amino-3-methylbutanoate;propyl 4-hydroxybenzoate
CID 177159646
propyl 4-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 115593329
propyl 4-(2-methylpropoxycarbonylamino)benzoate
CID 43404774
propyl 4-(2-methylpropylsulfonylamino)benzoate
CID 62999829

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
The IUPAC name of propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate (CID 82316672) is propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate.
What is the SMILES notation for propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
The canonical SMILES for propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate is CCCOC(=O)c1ccc(NCC(C)C(=O)OC)cc1.
What is the InChIKey of propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
The InChIKey is CYUUWDKQWZCSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-9-20-15(18)12-5-7-13(8-6-12)16-10-11(2)14(17)19-3/h5-8,11,16H,4,9-10H2,1-3H3.
What are the key properties of propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate has a molecular weight of 279.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate is sourced from PubChem (CID 82316672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).