3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide

C23H30N2O3 — CID 109022844

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H30N2O3/c1-15(2)18-6-5-7-19(16(3)4)23(18)25-22(26)10-11-24-13-17-8-9-20-21(12-17)28-14-27-20/h5-9,12,15-16,24H,10-11,13-14H2,1-4H3,(H,25,26)
InChIKeyKUFRHTOWNNPJMJ-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.78
Rot. Bonds8

About 3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide

3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide (PubChem CID 109022844) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
PubChem CID109022844
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H30N2O3/c1-15(2)18-6-5-7-19(16(3)4)23(18)25-22(26)10-11-24-13-17-8-9-20-21(12-17)28-14-27-20/h5-9,12,15-16,24H,10-11,13-14H2,1-4H3,(H,25,26)
InChIKeyKUFRHTOWNNPJMJ-UHFFFAOYSA-N
XLogP4.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108947213
N-[2,6-di(propan-2-yl)phenyl]-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021297
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
CID 109022776
N-[2,6-di(propan-2-yl)phenyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022544
3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide
CID 109022837
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113120102
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 113217395
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide
CID 109022867
3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109022797
3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide
CID 109022845
3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxy-5-methylphenyl)propanamide
CID 109022810
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide (CID 109022844) is 3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCNCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The InChIKey is KUFRHTOWNNPJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15(2)18-6-5-7-19(16(3)4)23(18)25-22(26)10-11-24-13-17-8-9-20-21(12-17)28-14-27-20/h5-9,12,15-16,24H,10-11,13-14H2,1-4H3,(H,25,26).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide has a molecular weight of 382.50 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide is sourced from PubChem (CID 109022844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).