N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide

C19H30N2O6 — CID 129458771

IUPACN-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide
SMILESCOCCOc1cc(CN2C[C@H](O)C[C@@H](NC(C)=O)[C@H](O)C2)ccc1OC
InChIInChI=1S/C19H30N2O6/c1-13(22)20-16-9-15(23)11-21(12-17(16)24)10-14-4-5-18(26-3)19(8-14)27-7-6-25-2/h4-5,8,15-17,23-24H,6-7,9-12H2,1-3H3,(H,20,22)/t15-,16-,17-/m1/s1
InChIKeyVAZJHLKICCTXRR-BRWVUGGUSA-N
MW382.46 g/mol
LogP0.15
Rot. Bonds8

About N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide

N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide (PubChem CID 129458771) has the molecular formula C19H30N2O6 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide
PubChem CID129458771
Molecular FormulaC19H30N2O6
Molecular Weight382.46 g/mol
Exact Mass382.21
IUPAC NameN-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide
SMILESCOCCOc1cc(CN2C[C@H](O)C[C@@H](NC(C)=O)[C@H](O)C2)ccc1OC
InChIInChI=1S/C19H30N2O6/c1-13(22)20-16-9-15(23)11-21(12-17(16)24)10-14-4-5-18(26-3)19(8-14)27-7-6-25-2/h4-5,8,15-17,23-24H,6-7,9-12H2,1-3H3,(H,20,22)/t15-,16-,17-/m1/s1
InChIKeyVAZJHLKICCTXRR-BRWVUGGUSA-N
XLogP0.15
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4R)-1-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide
CID 129456568
N-[(3R,4R)-4-hydroxy-1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-methoxyacetamide
CID 129458491
1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909204
2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598522
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
2-[5-[[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]methyl]-2-methoxyphenoxy]acetic acid
CID 122559253
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]acetamide
CID 171334193
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669929
N-[1-[(4-chlorophenyl)methyl]-5-hydroxypiperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 52936019
N-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]acetamide
CID 8871922

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide?
The IUPAC name of N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide (CID 129458771) is N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide?
The canonical SMILES for N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide is COCCOc1cc(CN2C[C@H](O)C[C@@H](NC(C)=O)[C@H](O)C2)ccc1OC.
What is the InChIKey of N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide?
The InChIKey is VAZJHLKICCTXRR-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H30N2O6/c1-13(22)20-16-9-15(23)11-21(12-17(16)24)10-14-4-5-18(26-3)19(8-14)27-7-6-25-2/h4-5,8,15-17,23-24H,6-7,9-12H2,1-3H3,(H,20,22)/t15-,16-,17-/m1/s1.
What are the key properties of N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide?
N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide has a molecular weight of 382.46 g/mol, XLogP of 0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide is sourced from PubChem (CID 129458771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).