3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide

C20H23NO3 — CID 45243758

IUPAC3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)CC(c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23NO3/c1-20(2,3)21-19(22)12-16(14-7-5-4-6-8-14)15-9-10-17-18(11-15)24-13-23-17/h4-11,16H,12-13H2,1-3H3,(H,21,22)
InChIKeyAEMLRRYWJNUGRT-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.85
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide

3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide (PubChem CID 45243758) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
PubChem CID45243758
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)CC(c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23NO3/c1-20(2,3)21-19(22)12-16(14-7-5-4-6-8-14)15-9-10-17-18(11-15)24-13-23-17/h4-11,16H,12-13H2,1-3H3,(H,21,22)
InChIKeyAEMLRRYWJNUGRT-UHFFFAOYSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide
CID 72850656
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
3-(1,3-benzodioxol-5-yl)-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 45226577
3-(1,3-benzodioxol-5-yl)-N-[2-(furan-2-yl)ethyl]-3-phenylpropanamide
CID 45240746
N-tert-butyl-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2920507
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 42361312
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 45183521
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
CID 45247426

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide (CID 45243758) is 3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)CC(c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide?
The InChIKey is AEMLRRYWJNUGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,3)21-19(22)12-16(14-7-5-4-6-8-14)15-9-10-17-18(11-15)24-13-23-17/h4-11,16H,12-13H2,1-3H3,(H,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide?
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide has a molecular weight of 325.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 45243758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).