N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide

C20H22N2O6 — CID 10715163

IUPACN-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc2c(c1)O[C@H](NC(C)=O)[C@@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C20H22N2O6/c1-11(23)21-8-7-13-3-6-17-18(9-13)28-20(22-12(2)24)19(27-17)14-4-5-15(25)16(26)10-14/h3-6,9-10,19-20,25-26H,7-8H2,1-2H3,(H,21,23)(H,22,24)/t19-,20+/m1/s1
InChIKeyVUANWDRZYTXGPI-UXHICEINSA-N
MW386.40 g/mol
LogP1.75
Rot. Bonds5

About N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide

N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide (PubChem CID 10715163) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide
PubChem CID10715163
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC NameN-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc2c(c1)O[C@H](NC(C)=O)[C@@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C20H22N2O6/c1-11(23)21-8-7-13-3-6-17-18(9-13)28-20(22-12(2)24)19(27-17)14-4-5-15(25)16(26)10-14/h3-6,9-10,19-20,25-26H,7-8H2,1-2H3,(H,21,23)(H,22,24)/t19-,20+/m1/s1
InChIKeyVUANWDRZYTXGPI-UXHICEINSA-N
XLogP1.75
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide
CID 144547616
N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790024
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790
N-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 25199546
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 163132308
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
CID 52918176
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 78796855
N-[2-(3-chloro-4-methylphenyl)ethyl]acetamide
CID 177417745
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 22812625

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide (CID 10715163) is N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide is CC(=O)NCCc1ccc2c(c1)O[C@H](NC(C)=O)[C@@H](c1ccc(O)c(O)c1)O2.
What is the InChIKey of N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide?
The InChIKey is VUANWDRZYTXGPI-UXHICEINSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-11(23)21-8-7-13-3-6-17-18(9-13)28-20(22-12(2)24)19(27-17)14-4-5-15(25)16(26)10-14/h3-6,9-10,19-20,25-26H,7-8H2,1-2H3,(H,21,23)(H,22,24)/t19-,20+/m1/s1.
What are the key properties of N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide?
N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide has a molecular weight of 386.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide is sourced from PubChem (CID 10715163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).