bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium

C18H32N2O5P+ — CID 174815200

IUPACbis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium
SMILESC=CC(=O)NC(CC)(CC)CO[P+](=O)OCC(CC)(CC)NC(=O)C=C
InChIInChI=1S/C18H31N2O5P/c1-7-15(21)19-17(9-3,10-4)13-24-26(23)25-14-18(11-5,12-6)20-16(22)8-2/h7-8H,1-2,9-14H2,3-6H3,(H-,19,20,21,22)/p+1
InChIKeyRFUYRQVKETVRLW-UHFFFAOYSA-O
MW387.44 g/mol
LogP3.40
Rot. Bonds14

About bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium

bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium (PubChem CID 174815200) has the molecular formula C18H32N2O5P+ and a molecular weight of 387.44 g/mol. Its IUPAC name is bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium
PubChem CID174815200
Molecular FormulaC18H32N2O5P+
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Namebis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium
SMILESC=CC(=O)NC(CC)(CC)CO[P+](=O)OCC(CC)(CC)NC(=O)C=C
InChIInChI=1S/C18H31N2O5P/c1-7-15(21)19-17(9-3,10-4)13-24-26(23)25-14-18(11-5,12-6)20-16(22)8-2/h7-8H,1-2,9-14H2,3-6H3,(H-,19,20,21,22)/p+1
InChIKeyRFUYRQVKETVRLW-UHFFFAOYSA-O
XLogP3.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(aminomethyl)pentan-3-yl]prop-2-enamide
CID 63887567
N-[1,3-dimethoxy-2-(methoxymethyl)propan-2-yl]prop-2-enamide
CID 86215980
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide
CID 10397303
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
N-[1-hydroxy-3-trimethylsilyloxy-2-(trimethylsilyloxymethyl)propan-2-yl]prop-2-enamide
CID 175636430
N-tert-butylprop-2-enamide;sulfane
CID 158648389
2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate
CID 151282656
N-tert-butylprop-2-enamide;N-methylmethanamine;hydrochloride
CID 173206543
N-(2-methyl-3-oxopentan-2-yl)prop-2-enamide
CID 21274347
azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 87509338
N-(1,3-dihydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 19357497

Frequently Asked Questions

What is the IUPAC name of bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium?
The IUPAC name of bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium (CID 174815200) is bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium.
What is the SMILES notation for bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium?
The canonical SMILES for bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium is C=CC(=O)NC(CC)(CC)CO[P+](=O)OCC(CC)(CC)NC(=O)C=C.
What is the InChIKey of bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium?
The InChIKey is RFUYRQVKETVRLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H31N2O5P/c1-7-15(21)19-17(9-3,10-4)13-24-26(23)25-14-18(11-5,12-6)20-16(22)8-2/h7-8H,1-2,9-14H2,3-6H3,(H-,19,20,21,22)/p+1.
What are the key properties of bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium?
bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium has a molecular weight of 387.44 g/mol, XLogP of 3.40, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium is sourced from PubChem (CID 174815200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).