2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide

C20H29N3O5 — CID 54638437

IUPAC2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)C[C@H]1C=C[C@H](NC(=O)CN(C)C)[C@@H](CO)O1
InChIInChI=1S/C20H29N3O5/c1-23(2)12-20(26)22-16-9-8-15(28-18(16)13-24)10-19(25)21-11-14-6-4-5-7-17(14)27-3/h4-9,15-16,18,24H,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,18-/m1/s1
InChIKeyYJKUDHPPBXQQCK-SOLBZPMBSA-N
MW391.47 g/mol
LogP0.06
Rot. Bonds9

About 2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 54638437) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID54638437
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)C[C@H]1C=C[C@H](NC(=O)CN(C)C)[C@@H](CO)O1
InChIInChI=1S/C20H29N3O5/c1-23(2)12-20(26)22-16-9-8-15(28-18(16)13-24)10-19(25)21-11-14-6-4-5-7-17(14)27-3/h4-9,15-16,18,24H,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,18-/m1/s1
InChIKeyYJKUDHPPBXQQCK-SOLBZPMBSA-N
XLogP0.06
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5S,6S)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 54642151
N-[(2S,3S,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54639285
2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 54646679
N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54644877
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxyacetyl)amino]oxan-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 54640099
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54645300
N-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyrazine-2-carboxamide
CID 54639879
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54638656
2-[3-(dimethylamino)propylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 108995055
2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54642300
2-(2,3-dihydro-1-benzofuran-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110753758
3-[2-[(2-methoxyphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116563

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 54638437) is 2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)C[C@H]1C=C[C@H](NC(=O)CN(C)C)[C@@H](CO)O1.
What is the InChIKey of 2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is YJKUDHPPBXQQCK-SOLBZPMBSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-23(2)12-20(26)22-16-9-8-15(28-18(16)13-24)10-19(25)21-11-14-6-4-5-7-17(14)27-3/h4-9,15-16,18,24H,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,18-/m1/s1.
What are the key properties of 2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 391.47 g/mol, XLogP of 0.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 54638437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).