(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide

C18H18N2O4 — CID 118047792

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O4/c1-20(14-7-8-16-17(10-14)24-12-23-16)18(22)15(19-11-21)9-13-5-3-2-4-6-13/h2-8,10-11,15H,9,12H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyIVOGJKJZTGQIRI-HNNXBMFYSA-N
MW326.35 g/mol
LogP1.74
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide (PubChem CID 118047792) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide
PubChem CID118047792
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O4/c1-20(14-7-8-16-17(10-14)24-12-23-16)18(22)15(19-11-21)9-13-5-3-2-4-6-13/h2-8,10-11,15H,9,12H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyIVOGJKJZTGQIRI-HNNXBMFYSA-N
XLogP1.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
CID 118037654
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(3-phenylpropylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide
CID 135264900
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122510005
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 118047697
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(thiophen-2-ylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide
CID 135264886
4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
CID 115164520
N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 77451421
methyl 2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoylsulfamoyl]benzoate
CID 118037964
N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 77451431

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide (CID 118047792) is (2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide is CN(C(=O)[C@H](Cc1ccccc1)NC=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide?
The InChIKey is IVOGJKJZTGQIRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-20(14-7-8-16-17(10-14)24-12-23-16)18(22)15(19-11-21)9-13-5-3-2-4-6-13/h2-8,10-11,15H,9,12H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide has a molecular weight of 326.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 118047792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).