N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide

C26H34N2O5 — CID 58336042

IUPACN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(CCC(=O)N(C)[C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C26H34N2O5/c1-27(25(29)12-7-19-5-9-21(31-2)10-6-19)22(18-28-13-3-4-14-28)26(30)20-8-11-23-24(17-20)33-16-15-32-23/h5-6,8-11,17,22,26,30H,3-4,7,12-16,18H2,1-2H3/t22-,26-/m1/s1
InChIKeyJDDLEEHERYPLHS-ATIYNZHBSA-N
MW454.57 g/mol
LogP3.06
Rot. Bonds9

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide (PubChem CID 58336042) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide
PubChem CID58336042
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(CCC(=O)N(C)[C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C26H34N2O5/c1-27(25(29)12-7-19-5-9-21(31-2)10-6-19)22(18-28-13-3-4-14-28)26(30)20-8-11-23-24(17-20)33-16-15-32-23/h5-6,8-11,17,22,26,30H,3-4,7,12-16,18H2,1-2H3/t22-,26-/m1/s1
InChIKeyJDDLEEHERYPLHS-ATIYNZHBSA-N
XLogP3.06
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59530761
(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide
CID 147728896
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-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70919237
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)butan-2-ylideneamino]-3-pyrrolidin-1-ylpropan-1-ol
CID 123386640
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 71286417
(2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70826390
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 20747757
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]propanamide
CID 43035568
(6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione
CID 58336043
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132672076

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide (CID 58336042) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide is COc1ccc(CCC(=O)N(C)[C@H](CN2CCCC2)[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-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide?
The InChIKey is JDDLEEHERYPLHS-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-27(25(29)12-7-19-5-9-21(31-2)10-6-19)22(18-28-13-3-4-14-28)26(30)20-8-11-23-24(17-20)33-16-15-32-23/h5-6,8-11,17,22,26,30H,3-4,7,12-16,18H2,1-2H3/t22-,26-/m1/s1.
What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide?
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 454.57 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 58336042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).