N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane

C25H31N3O6 — CID 161290145

IUPACN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
SMILESC.COc1ccc(OCCC(=O)N[C@H](Cn2ccnc2)[C@H](O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H27N3O6.CH4/c1-30-18-3-5-19(6-4-18)31-11-8-23(28)26-20(15-27-10-9-25-16-27)24(29)17-2-7-21-22(14-17)33-13-12-32-21;/h2-7,9-10,14,16,20,24,29H,8,11-13,15H2,1H3,(H,26,28);1H4/t20-,24-;/m1./s1
InChIKeyVGFWWAYNKNXRJN-OSMGBBKRSA-N
MW469.54 g/mol
LogP2.99
Rot. Bonds10

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane (PubChem CID 161290145) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane.

Molecular Properties

Compound NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
PubChem CID161290145
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
SMILESC.COc1ccc(OCCC(=O)N[C@H](Cn2ccnc2)[C@H](O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H27N3O6.CH4/c1-30-18-3-5-19(6-4-18)31-11-8-23(28)26-20(15-27-10-9-25-16-27)24(29)17-2-7-21-22(14-17)33-13-12-32-21;/h2-7,9-10,14,16,20,24,29H,8,11-13,15H2,1H3,(H,26,28);1H4/t20-,24-;/m1./s1
InChIKeyVGFWWAYNKNXRJN-OSMGBBKRSA-N
XLogP2.99
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59531065
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylpyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 158630462
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 130369132
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 162544695
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide
CID 46196108
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 130369105
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 71286417
N-[(2S,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,6-dimethylpiperidin-1-yl)butan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 158499436
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59530761
N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide
CID 91425185
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide
CID 91331353
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 118402981

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane?
The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane (CID 161290145) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane.
What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane?
The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane is C.COc1ccc(OCCC(=O)N[C@H](Cn2ccnc2)[C@H](O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane?
The InChIKey is VGFWWAYNKNXRJN-OSMGBBKRSA-N. The full InChI is InChI=1S/C24H27N3O6.CH4/c1-30-18-3-5-19(6-4-18)31-11-8-23(28)26-20(15-27-10-9-25-16-27)24(29)17-2-7-21-22(14-17)33-13-12-32-21;/h2-7,9-10,14,16,20,24,29H,8,11-13,15H2,1H3,(H,26,28);1H4/t20-,24-;/m1./s1.
What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane?
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane has a molecular weight of 469.54 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane is sourced from PubChem (CID 161290145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).