N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide

C21H22N2O3 — CID 110374464

IUPACN-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
SMILESCC(C)C(CC(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O3/c1-14(2)18(16-6-7-19-20(11-16)26-9-8-25-19)12-21(24)23-17-5-3-4-15(10-17)13-22/h3-7,10-11,14,18H,8-9,12H2,1-2H3,(H,23,24)
InChIKeyQODGSSMATNOFCJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.10
Rot. Bonds5

About N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide

N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide (PubChem CID 110374464) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
PubChem CID110374464
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
SMILESCC(C)C(CC(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O3/c1-14(2)18(16-6-7-19-20(11-16)26-9-8-25-19)12-21(24)23-17-5-3-4-15(10-17)13-22/h3-7,10-11,14,18H,8-9,12H2,1-2H3,(H,23,24)
InChIKeyQODGSSMATNOFCJ-UHFFFAOYSA-N
XLogP4.10
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110374384
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654402
methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate
CID 110374375
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216900
3-acetamido-3-(4-chlorophenyl)-N-(3-cyanophenyl)propanamide
CID 51195259
N-(3-acetamidophenyl)-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110297543
3-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 51158448
N-(3-cyanophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 51172231
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)ethyl]-4-methylpentanamide
CID 110374416
N-(3-cyanophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 798498
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide?
The IUPAC name of N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide (CID 110374464) is N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide?
The canonical SMILES for N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide is CC(C)C(CC(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide?
The InChIKey is QODGSSMATNOFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(2)18(16-6-7-19-20(11-16)26-9-8-25-19)12-21(24)23-17-5-3-4-15(10-17)13-22/h3-7,10-11,14,18H,8-9,12H2,1-2H3,(H,23,24).
What are the key properties of N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide?
N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide has a molecular weight of 350.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide is sourced from PubChem (CID 110374464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).