(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide

C18H25N2O6P — CID 172580777

IUPAC(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C\N(C=O)CCC(COP1OCc2ccccc2CO1)OC
InChIInChI=1S/C18H25N2O6P/c1-19-18(22)8-10-20(14-21)9-7-17(23-2)13-26-27-24-11-15-5-3-4-6-16(15)12-25-27/h3-6,8,10,14,17H,7,9,11-13H2,1-2H3,(H,19,22)/b10-8-
InChIKeyXTZZPVDTCWRBEV-NTMALXAHSA-N
MW396.38 g/mol
LogP2.10
Rot. Bonds10

About (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide

(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide (PubChem CID 172580777) has the molecular formula C18H25N2O6P and a molecular weight of 396.38 g/mol. Its IUPAC name is (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide
PubChem CID172580777
Molecular FormulaC18H25N2O6P
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C\N(C=O)CCC(COP1OCc2ccccc2CO1)OC
InChIInChI=1S/C18H25N2O6P/c1-19-18(22)8-10-20(14-21)9-7-17(23-2)13-26-27-24-11-15-5-3-4-6-16(15)12-25-27/h3-6,8,10,14,17H,7,9,11-13H2,1-2H3,(H,19,22)/b10-8-
InChIKeyXTZZPVDTCWRBEV-NTMALXAHSA-N
XLogP2.10
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide?
The IUPAC name of (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide (CID 172580777) is (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide?
The canonical SMILES for (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide is CNC(=O)/C=C\N(C=O)CCC(COP1OCc2ccccc2CO1)OC.
What is the InChIKey of (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide?
The InChIKey is XTZZPVDTCWRBEV-NTMALXAHSA-N. The full InChI is InChI=1S/C18H25N2O6P/c1-19-18(22)8-10-20(14-21)9-7-17(23-2)13-26-27-24-11-15-5-3-4-6-16(15)12-25-27/h3-6,8,10,14,17H,7,9,11-13H2,1-2H3,(H,19,22)/b10-8-.
What are the key properties of (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide?
(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide has a molecular weight of 396.38 g/mol, XLogP of 2.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide is sourced from PubChem (CID 172580777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).