N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C21H22N2O3 — CID 86885722

IUPACN-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(C(=O)Nc1ccc(C(C)(C)C#N)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O3/c1-14(15-4-9-18-19(12-15)26-11-10-25-18)20(24)23-17-7-5-16(6-8-17)21(2,3)13-22/h4-9,12,14H,10-11H2,1-3H3,(H,23,24)
InChIKeyHTBJPVKJNNOQFG-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.00
Rot. Bonds4

About N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 86885722) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound NameN-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID86885722
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(C(=O)Nc1ccc(C(C)(C)C#N)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O3/c1-14(15-4-9-18-19(12-15)26-11-10-25-18)20(24)23-17-7-5-16(6-8-17)21(2,3)13-22/h4-9,12,14H,10-11H2,1-3H3,(H,23,24)
InChIKeyHTBJPVKJNNOQFG-UHFFFAOYSA-N
XLogP4.00
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 25222516
2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide
CID 107903592
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methyl-2-(4-methylphenyl)propyl]propanamide
CID 86887892
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 86960863
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide
CID 86892024
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide
CID 95778446
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
(2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide
CID 61172106
4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide
CID 86885723
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide
CID 86885856
2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116536627

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 86885722) is N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CC(C(=O)Nc1ccc(C(C)(C)C#N)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is HTBJPVKJNNOQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(15-4-9-18-19(12-15)26-11-10-25-18)20(24)23-17-7-5-16(6-8-17)21(2,3)13-22/h4-9,12,14H,10-11H2,1-3H3,(H,23,24).
What are the key properties of N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 350.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 86885722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).