methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate

C19H20N2O5 — CID 109022673

IUPACmethyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20N2O5/c1-24-19(23)14-3-5-15(6-4-14)20-9-8-18(22)21-11-13-2-7-16-17(10-13)26-12-25-16/h2-7,10,20H,8-9,11-12H2,1H3,(H,21,22)
InChIKeyCVCLPIYIFBUGAN-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.32
Rot. Bonds7

About methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate

methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate (PubChem CID 109022673) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
PubChem CID109022673
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namemethyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20N2O5/c1-24-19(23)14-3-5-15(6-4-14)20-9-8-18(22)21-11-13-2-7-16-17(10-13)26-12-25-16/h2-7,10,20H,8-9,11-12H2,1H3,(H,21,22)
InChIKeyCVCLPIYIFBUGAN-UHFFFAOYSA-N
XLogP2.32
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide
CID 109022658
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109022696
3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028209
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide
CID 109022653
methyl 4-[(3-anilinopropanoylamino)methyl]benzoate
CID 37251734
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839
methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
CID 46763337
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate (CID 109022673) is methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate is COC(=O)c1ccc(NCCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate?
The InChIKey is CVCLPIYIFBUGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-24-19(23)14-3-5-15(6-4-14)20-9-8-18(22)21-11-13-2-7-16-17(10-13)26-12-25-16/h2-7,10,20H,8-9,11-12H2,1H3,(H,21,22).
What are the key properties of methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate?
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate has a molecular weight of 356.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109022673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).