3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide

C20H25N3O3P+ — CID 118950554

IUPAC3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide
SMILESC=C(CC(=O)N(C)OC)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C20H25N3O3P/c1-17(16-20(24)21(2)26-3)27(25)22(18-10-6-4-7-11-18)14-15-23(27)19-12-8-5-9-13-19/h4-13,25H,1,14-16H2,2-3H3/q+1
InChIKeyANQWUOWCEDFNFU-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.69
Rot. Bonds6

About 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide

3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide (PubChem CID 118950554) has the molecular formula C20H25N3O3P+ and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide.

Molecular Properties

Compound Name3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide
PubChem CID118950554
Molecular FormulaC20H25N3O3P+
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide
SMILESC=C(CC(=O)N(C)OC)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C20H25N3O3P/c1-17(16-20(24)21(2)26-3)27(25)22(18-10-6-4-7-11-18)14-15-23(27)19-12-8-5-9-13-19/h4-13,25H,1,14-16H2,2-3H3/q+1
InChIKeyANQWUOWCEDFNFU-UHFFFAOYSA-N
XLogP3.69
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide?
The IUPAC name of 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide (CID 118950554) is 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide.
What is the SMILES notation for 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide?
The canonical SMILES for 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide is C=C(CC(=O)N(C)OC)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide?
The InChIKey is ANQWUOWCEDFNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3P/c1-17(16-20(24)21(2)26-3)27(25)22(18-10-6-4-7-11-18)14-15-23(27)19-12-8-5-9-13-19/h4-13,25H,1,14-16H2,2-3H3/q+1.
What are the key properties of 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide?
3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide has a molecular weight of 386.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-N-methoxy-N-methylbut-3-enamide is sourced from PubChem (CID 118950554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).