methyl 4-(methylamino)-3-(propanoylamino)benzoate

C12H16N2O3 — CID 75176248

IUPACmethyl 4-(methylamino)-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cc(C(=O)OC)ccc1NC
InChIInChI=1S/C12H16N2O3/c1-4-11(15)14-10-7-8(12(16)17-3)5-6-9(10)13-2/h5-7,13H,4H2,1-3H3,(H,14,15)
InChIKeyMMRICYUAXBMARO-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.86
Rot. Bonds4

About methyl 4-(methylamino)-3-(propanoylamino)benzoate

methyl 4-(methylamino)-3-(propanoylamino)benzoate (PubChem CID 75176248) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4-(methylamino)-3-(propanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(methylamino)-3-(propanoylamino)benzoate
PubChem CID75176248
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 4-(methylamino)-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cc(C(=O)OC)ccc1NC
InChIInChI=1S/C12H16N2O3/c1-4-11(15)14-10-7-8(12(16)17-3)5-6-9(10)13-2/h5-7,13H,4H2,1-3H3,(H,14,15)
InChIKeyMMRICYUAXBMARO-UHFFFAOYSA-N
XLogP1.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
methyl 4-(methylamino)-3-propanimidoylbenzoate
CID 123868195
methyl 3-(methylamino)-4-propanimidoylbenzoate
CID 174256132
methyl 2-(propanoylamino)pyridine-4-carboxylate
CID 67508364
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
CID 66521938
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
dimethyl 2-[[3-(propanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309543

Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylamino)-3-(propanoylamino)benzoate?
The IUPAC name of methyl 4-(methylamino)-3-(propanoylamino)benzoate (CID 75176248) is methyl 4-(methylamino)-3-(propanoylamino)benzoate.
What is the SMILES notation for methyl 4-(methylamino)-3-(propanoylamino)benzoate?
The canonical SMILES for methyl 4-(methylamino)-3-(propanoylamino)benzoate is CCC(=O)Nc1cc(C(=O)OC)ccc1NC.
What is the InChIKey of methyl 4-(methylamino)-3-(propanoylamino)benzoate?
The InChIKey is MMRICYUAXBMARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-11(15)14-10-7-8(12(16)17-3)5-6-9(10)13-2/h5-7,13H,4H2,1-3H3,(H,14,15).
What are the key properties of methyl 4-(methylamino)-3-(propanoylamino)benzoate?
methyl 4-(methylamino)-3-(propanoylamino)benzoate has a molecular weight of 236.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylamino)-3-(propanoylamino)benzoate is sourced from PubChem (CID 75176248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).