[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate

C18H19NO4 — CID 123432710

IUPAC[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
SMILESCNC(C)C(OC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-12(19-2)17(13-6-4-3-5-7-13)23-18(20)14-8-9-15-16(10-14)22-11-21-15/h3-10,12,17,19H,11H2,1-2H3
InChIKeyCXCVLQSDBOSDQC-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.92
Rot. Bonds5

About [2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate

[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 123432710) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
PubChem CID123432710
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
SMILESCNC(C)C(OC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-12(19-2)17(13-6-4-3-5-7-13)23-18(20)14-8-9-15-16(10-14)22-11-21-15/h3-10,12,17,19H,11H2,1-2H3
InChIKeyCXCVLQSDBOSDQC-UHFFFAOYSA-N
XLogP2.92
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate 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

[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2646710
1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
CID 18081790
propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515396
N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7494635
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 1409891
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556731
1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
CID 62030981
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2556486
[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 41477330
[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium
CID 6937251
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2465836
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate (CID 123432710) is [2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate is CNC(C)C(OC(=O)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of [2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is CXCVLQSDBOSDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(19-2)17(13-6-4-3-5-7-13)23-18(20)14-8-9-15-16(10-14)22-11-21-15/h3-10,12,17,19H,11H2,1-2H3.
What are the key properties of [2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate?
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 123432710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).