N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C22H27NO3 — CID 25222516

IUPACN-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27NO3/c1-15(17-7-10-19-20(13-17)26-12-11-25-19)21(24)23-14-16-5-8-18(9-6-16)22(2,3)4/h5-10,13,15H,11-12,14H2,1-4H3,(H,23,24)
InChIKeyLFZMSXBIAUDAFS-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.18
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 25222516) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID25222516
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27NO3/c1-15(17-7-10-19-20(13-17)26-12-11-25-19)21(24)23-14-16-5-8-18(9-6-16)22(2,3)4/h5-10,13,15H,11-12,14H2,1-4H3,(H,23,24)
InChIKeyLFZMSXBIAUDAFS-UHFFFAOYSA-N
XLogP4.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]propanamide
CID 86885776
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methyl-2-(4-methylphenyl)propyl]propanamide
CID 86887892
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide
CID 86892024
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(methylamino)propanamide
CID 55096613
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide
CID 95778446
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 86885722
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
2-(4-tert-butylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 27761157
4-(acetamidomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 18086663
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422
N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide
CID 140531118

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 25222516) is N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is LFZMSXBIAUDAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-15(17-7-10-19-20(13-17)26-12-11-25-19)21(24)23-14-16-5-8-18(9-6-16)22(2,3)4/h5-10,13,15H,11-12,14H2,1-4H3,(H,23,24).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 353.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 25222516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).