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

C29H40N2O5 — CID 158499436

IUPACN-[(2S,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,6-dimethylpiperidin-1-yl)butan-2-yl]-3-(4-methoxyphenoxy)propanamide
SMILESCOc1ccc(OCCC(=O)N[C@H](CN2C(C)CCCC2C)[C@@H](C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C29H40N2O5/c1-20-6-5-7-21(2)31(20)19-26(22(3)23-8-13-27-28(18-23)36-17-16-35-27)30-29(32)14-15-34-25-11-9-24(33-4)10-12-25/h8-13,18,20-22,26H,5-7,14-17,19H2,1-4H3,(H,30,32)/t20?,21?,22-,26+/m0/s1
InChIKeyHJSAENMWFZNEJG-WOVMPUMLSA-N
MW496.65 g/mol
LogP4.79
Rot. Bonds10

About 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

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 (PubChem CID 158499436) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,6-dimethylpiperidin-1-yl)butan-2-yl]-3-(4-methoxyphenoxy)propanamide
PubChem CID158499436
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC NameN-[(2S,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,6-dimethylpiperidin-1-yl)butan-2-yl]-3-(4-methoxyphenoxy)propanamide
SMILESCOc1ccc(OCCC(=O)N[C@H](CN2C(C)CCCC2C)[C@@H](C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C29H40N2O5/c1-20-6-5-7-21(2)31(20)19-26(22(3)23-8-13-27-28(18-23)36-17-16-35-27)30-29(32)14-15-34-25-11-9-24(33-4)10-12-25/h8-13,18,20-22,26H,5-7,14-17,19H2,1-4H3,(H,30,32)/t20?,21?,22-,26+/m0/s1
InChIKeyHJSAENMWFZNEJG-WOVMPUMLSA-N
XLogP4.79
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
CID 58369343
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-[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-[(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-(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)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 161290145
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
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 71286417
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 135225445
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OCCC(=O)N[C@H](CN2C(C)CCCC2C)[C@@H](C)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 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?
The InChIKey is HJSAENMWFZNEJG-WOVMPUMLSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-20-6-5-7-21(2)31(20)19-26(22(3)23-8-13-27-28(18-23)36-17-16-35-27)30-29(32)14-15-34-25-11-9-24(33-4)10-12-25/h8-13,18,20-22,26H,5-7,14-17,19H2,1-4H3,(H,30,32)/t20?,21?,22-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.65 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158499436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).