(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine

C23H27N3O5 — CID 39983366

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCOc1ccc(-c2noc(CN[C@H](c3ccc4c(c3)OCCO4)C(C)C)n2)cc1OC
InChIInChI=1S/C23H27N3O5/c1-14(2)22(15-5-8-18-20(11-15)30-10-9-29-18)24-13-21-25-23(26-31-21)16-6-7-17(27-3)19(12-16)28-4/h5-8,11-12,14,22,24H,9-10,13H2,1-4H3/t22-/m0/s1
InChIKeyZKMNEWVBAKCZOF-QFIPXVFZSA-N
MW425.49 g/mol
LogP4.01
Rot. Bonds8

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine (PubChem CID 39983366) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
PubChem CID39983366
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCOc1ccc(-c2noc(CN[C@H](c3ccc4c(c3)OCCO4)C(C)C)n2)cc1OC
InChIInChI=1S/C23H27N3O5/c1-14(2)22(15-5-8-18-20(11-15)30-10-9-29-18)24-13-21-25-23(26-31-21)16-6-7-17(27-3)19(12-16)28-4/h5-8,11-12,14,22,24H,9-10,13H2,1-4H3/t22-/m0/s1
InChIKeyZKMNEWVBAKCZOF-QFIPXVFZSA-N
XLogP4.01
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 107922415
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)propan-1-amine
CID 112802176
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55360928
1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride
CID 119948113
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 53153686
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 78912899
1-(3,4-dimethoxyphenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 61014465
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 16779156
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-2-methylpropan-1-amine
CID 16566320
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 27374981

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine (CID 39983366) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine is COc1ccc(-c2noc(CN[C@H](c3ccc4c(c3)OCCO4)C(C)C)n2)cc1OC.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is ZKMNEWVBAKCZOF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14(2)22(15-5-8-18-20(11-15)30-10-9-29-18)24-13-21-25-23(26-31-21)16-6-7-17(27-3)19(12-16)28-4/h5-8,11-12,14,22,24H,9-10,13H2,1-4H3/t22-/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 425.49 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 39983366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).