(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide

C27H36N2O6 — CID 147728896

IUPAC(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide
SMILESCOc1ccc(OCCNC(=O)C[C@H](CN2CCCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H36N2O6/c1-32-22-6-8-23(9-7-22)33-14-11-28-26(30)18-21(19-29-12-3-2-4-13-29)27(31)20-5-10-24-25(17-20)35-16-15-34-24/h5-10,17,21,27,31H,2-4,11-16,18-19H2,1H3,(H,28,30)/t21-,27-/m1/s1
InChIKeyGYANXEGDMNYVIB-JIPXPUAJSA-N
MW484.59 g/mol
LogP3.19
Rot. Bonds11

About (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide

(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide (PubChem CID 147728896) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide.

Molecular Properties

Compound Name(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide
PubChem CID147728896
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide
SMILESCOc1ccc(OCCNC(=O)C[C@H](CN2CCCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H36N2O6/c1-32-22-6-8-23(9-7-22)33-14-11-28-26(30)18-21(19-29-12-3-2-4-13-29)27(31)20-5-10-24-25(17-20)35-16-15-34-24/h5-10,17,21,27,31H,2-4,11-16,18-19H2,1H3,(H,28,30)/t21-,27-/m1/s1
InChIKeyGYANXEGDMNYVIB-JIPXPUAJSA-N
XLogP3.19
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide
CID 58335939
(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide
CID 58336098
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 71286417
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 26710403
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
(4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one
CID 58336126
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-[(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-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 58336042
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide?
The IUPAC name of (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) is (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide.
What is the SMILES notation for (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide?
The canonical SMILES for (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide is COc1ccc(OCCNC(=O)C[C@H](CN2CCCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide?
The InChIKey is GYANXEGDMNYVIB-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-32-22-6-8-23(9-7-22)33-14-11-28-26(30)18-21(19-29-12-3-2-4-13-29)27(31)20-5-10-24-25(17-20)35-16-15-34-24/h5-10,17,21,27,31H,2-4,11-16,18-19H2,1H3,(H,28,30)/t21-,27-/m1/s1.
What are the key properties of (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide?
(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide has a molecular weight of 484.59 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide is sourced from PubChem (CID 147728896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).