N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide

C23H27NO5 — CID 50951645

IUPACN-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
SMILESCOc1cc([C@@H]2C[C@H](NC(C)=O)C[C@H](CCc3ccccc3)O2)cc2c1OCO2
InChIInChI=1S/C23H27NO5/c1-15(25)24-18-12-19(9-8-16-6-4-3-5-7-16)29-20(13-18)17-10-21(26-2)23-22(11-17)27-14-28-23/h3-7,10-11,18-20H,8-9,12-14H2,1-2H3,(H,24,25)/t18-,19+,20+/m1/s1
InChIKeyZFIPKPCDRFDDTI-AABGKKOBSA-N
MW397.47 g/mol
LogP3.78
Rot. Bonds6

About N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide

N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide (PubChem CID 50951645) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
PubChem CID50951645
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC NameN-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
SMILESCOc1cc([C@@H]2C[C@H](NC(C)=O)C[C@H](CCc3ccccc3)O2)cc2c1OCO2
InChIInChI=1S/C23H27NO5/c1-15(25)24-18-12-19(9-8-16-6-4-3-5-7-16)29-20(13-18)17-10-21(26-2)23-22(11-17)27-14-28-23/h3-7,10-11,18-20H,8-9,12-14H2,1-2H3,(H,24,25)/t18-,19+,20+/m1/s1
InChIKeyZFIPKPCDRFDDTI-AABGKKOBSA-N
XLogP3.78
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-phenylethyl)oxan-4-yl]acetamide
CID 102519747
(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 167770393
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
N-[(2S,6R)-2,6-dibenzyloxan-4-yl]acetamide
CID 50960068
N-[(2R,6S)-2,6-bis(2,6-dimethoxyphenyl)oxan-4-yl]acetamide
CID 102475457
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 115642853
N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
CID 110134069
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
(3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one
CID 95167236
1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 163127971
1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 146683261
1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 139586352

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide?
The IUPAC name of N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide (CID 50951645) is N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide is COc1cc([C@@H]2C[C@H](NC(C)=O)C[C@H](CCc3ccccc3)O2)cc2c1OCO2.
What is the InChIKey of N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide?
The InChIKey is ZFIPKPCDRFDDTI-AABGKKOBSA-N. The full InChI is InChI=1S/C23H27NO5/c1-15(25)24-18-12-19(9-8-16-6-4-3-5-7-16)29-20(13-18)17-10-21(26-2)23-22(11-17)27-14-28-23/h3-7,10-11,18-20H,8-9,12-14H2,1-2H3,(H,24,25)/t18-,19+,20+/m1/s1.
What are the key properties of N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide?
N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide has a molecular weight of 397.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide is sourced from PubChem (CID 50951645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).