N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide

C17H22N4O3 — CID 94553818

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)[C@@H](NC(=O)CCn1cncn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N4O3/c1-12(2)17(20-16(22)5-6-21-11-18-10-19-21)13-3-4-14-15(9-13)24-8-7-23-14/h3-4,9-12,17H,5-8H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyRREIIVAVRIEBNN-QGZVFWFLSA-N
MW330.39 g/mol
LogP1.95
Rot. Bonds6

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 94553818) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID94553818
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)[C@@H](NC(=O)CCn1cncn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N4O3/c1-12(2)17(20-16(22)5-6-21-11-18-10-19-21)13-3-4-14-15(9-13)24-8-7-23-14/h3-4,9-12,17H,5-8H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyRREIIVAVRIEBNN-QGZVFWFLSA-N
XLogP1.95
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 134036644
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]propanamide
CID 11937671
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9258574
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8681460
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772715
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide
CID 134052781
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809820
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 84965306
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594570
2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8871200

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 94553818) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide is CC(C)[C@@H](NC(=O)CCn1cncn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is RREIIVAVRIEBNN-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12(2)17(20-16(22)5-6-21-11-18-10-19-21)13-3-4-14-15(9-13)24-8-7-23-14/h3-4,9-12,17H,5-8H2,1-2H3,(H,20,22)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 330.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 94553818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).