N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide

C17H22N3O6P — CID 164882039

IUPACN-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide
SMILESCN(/C=C\C(N)=N\C=O)C1CCC(COP2(=O)OCc3ccccc3O2)O1
InChIInChI=1S/C17H22N3O6P/c1-20(9-8-16(18)19-12-21)17-7-6-14(25-17)11-24-27(22)23-10-13-4-2-3-5-15(13)26-27/h2-5,8-9,12,14,17H,6-7,10-11H2,1H3,(H2,18,19,21)/b9-8-
InChIKeyCDCJYIOHVNJZER-HJWRWDBZSA-N
MW395.35 g/mol
LogP2.18
Rot. Bonds7

About N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide

N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide (PubChem CID 164882039) has the molecular formula C17H22N3O6P and a molecular weight of 395.35 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide
PubChem CID164882039
Molecular FormulaC17H22N3O6P
Molecular Weight395.35 g/mol
Exact Mass395.12
IUPAC NameN-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide
SMILESCN(/C=C\C(N)=N\C=O)C1CCC(COP2(=O)OCc3ccccc3O2)O1
InChIInChI=1S/C17H22N3O6P/c1-20(9-8-16(18)19-12-21)17-7-6-14(25-17)11-24-27(22)23-10-13-4-2-3-5-15(13)26-27/h2-5,8-9,12,14,17H,6-7,10-11H2,1H3,(H2,18,19,21)/b9-8-
InChIKeyCDCJYIOHVNJZER-HJWRWDBZSA-N
XLogP2.18
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide?
The IUPAC name of N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide (CID 164882039) is N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide.
What is the SMILES notation for N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide?
The canonical SMILES for N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide is CN(/C=C\C(N)=N\C=O)C1CCC(COP2(=O)OCc3ccccc3O2)O1.
What is the InChIKey of N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide?
The InChIKey is CDCJYIOHVNJZER-HJWRWDBZSA-N. The full InChI is InChI=1S/C17H22N3O6P/c1-20(9-8-16(18)19-12-21)17-7-6-14(25-17)11-24-27(22)23-10-13-4-2-3-5-15(13)26-27/h2-5,8-9,12,14,17H,6-7,10-11H2,1H3,(H2,18,19,21)/b9-8-.
What are the key properties of N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide?
N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide has a molecular weight of 395.35 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide is sourced from PubChem (CID 164882039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).