N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide

C17H28N2O8 — CID 59022311

IUPACN-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide
SMILESC=CC(=O)NCOC1(C)OCC2(CO1)COC(C)(OCNC(=O)CC)OC2
InChIInChI=1S/C17H28N2O8/c1-5-13(20)18-11-26-15(3)22-7-17(8-23-15)9-24-16(4,25-10-17)27-12-19-14(21)6-2/h5H,1,6-12H2,2-4H3,(H,18,20)(H,19,21)
InChIKeyGSJCIRCQZIBKAV-UHFFFAOYSA-N
MW388.42 g/mol
LogP0.19
Rot. Bonds8

About N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide

N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide (PubChem CID 59022311) has the molecular formula C17H28N2O8 and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide.

Molecular Properties

Compound NameN-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide
PubChem CID59022311
Molecular FormulaC17H28N2O8
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC NameN-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide
SMILESC=CC(=O)NCOC1(C)OCC2(CO1)COC(C)(OCNC(=O)CC)OC2
InChIInChI=1S/C17H28N2O8/c1-5-13(20)18-11-26-15(3)22-7-17(8-23-15)9-24-16(4,25-10-17)27-12-19-14(21)6-2/h5H,1,6-12H2,2-4H3,(H,18,20)(H,19,21)
InChIKeyGSJCIRCQZIBKAV-UHFFFAOYSA-N
XLogP0.19
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide
CID 158783523
N-[3-(prop-2-enoylamino)propyl]propanamide
CID 45119504
[3,9-dimethyl-3-(propanoyloxymethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]methyl propanoate
CID 24885943
N-(ethoxymethyl)prop-2-enamide;N-propan-2-ylprop-2-enamide
CID 87880276
N-[[(E)-but-1-enoxy]methyl]prop-2-enamide
CID 23172057
N-[3-[2-[2-[3-(2-hydroxypropylamino)propoxy]ethoxy]ethoxy]propyl]propanamide;N-[3-[2-[2-[3-(2-hydroxypropylamino)propoxy]ethoxy]ethoxy]propyl]prop-2-enamide
CID 159460964
N-[2-(4-methylmorpholin-4-ium-4-yl)ethoxymethyl]prop-2-enamide
CID 54135629
N-ethylprop-2-enamide;N-methylmethanamine
CID 22381553
tris[(prop-2-enoylamino)methyl] phosphate
CID 158064105
N-(2,4-dioxohexan-3-yl)prop-2-enamide
CID 139752538
N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate
CID 174374068
N-[[ethoxy(dimethyl)silyl]methyl]prop-2-enamide
CID 87936717

Frequently Asked Questions

What is the IUPAC name of N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide?
The IUPAC name of N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide (CID 59022311) is N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide.
What is the SMILES notation for N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide?
The canonical SMILES for N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide is C=CC(=O)NCOC1(C)OCC2(CO1)COC(C)(OCNC(=O)CC)OC2.
What is the InChIKey of N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide?
The InChIKey is GSJCIRCQZIBKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O8/c1-5-13(20)18-11-26-15(3)22-7-17(8-23-15)9-24-16(4,25-10-17)27-12-19-14(21)6-2/h5H,1,6-12H2,2-4H3,(H,18,20)(H,19,21).
What are the key properties of N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide?
N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide has a molecular weight of 388.42 g/mol, XLogP of 0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide is sourced from PubChem (CID 59022311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).