ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol

C17H35FN2O4 — CID 153342336

IUPACethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol
SMILESCC.CC(C)(O)O.CCC(F)(CC)CCN(C)/C=C\C(=O)NC=O
InChIInChI=1S/C12H21FN2O2.C3H8O2.C2H6/c1-4-12(13,5-2)7-9-15(3)8-6-11(17)14-10-16;1-3(2,4)5;1-2/h6,8,10H,4-5,7,9H2,1-3H3,(H,14,16,17);4-5H,1-2H3;1-2H3/b8-6-;;
InChIKeyIVNOLFPSNQVNOJ-OTDBEEGXSA-N
MW350.48 g/mol
LogP2.36
Rot. Bonds8

About ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol

ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol (PubChem CID 153342336) has the molecular formula C17H35FN2O4 and a molecular weight of 350.48 g/mol. Its IUPAC name is ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol.

Molecular Properties

Compound Nameethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol
PubChem CID153342336
Molecular FormulaC17H35FN2O4
Molecular Weight350.48 g/mol
Exact Mass350.26
IUPAC Nameethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol
SMILESCC.CC(C)(O)O.CCC(F)(CC)CCN(C)/C=C\C(=O)NC=O
InChIInChI=1S/C12H21FN2O2.C3H8O2.C2H6/c1-4-12(13,5-2)7-9-15(3)8-6-11(17)14-10-16;1-3(2,4)5;1-2/h6,8,10H,4-5,7,9H2,1-3H3,(H,14,16,17);4-5H,1-2H3;1-2H3/b8-6-;;
InChIKeyIVNOLFPSNQVNOJ-OTDBEEGXSA-N
XLogP2.36
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol?
The IUPAC name of ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol (CID 153342336) is ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol.
What is the SMILES notation for ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol?
The canonical SMILES for ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol is CC.CC(C)(O)O.CCC(F)(CC)CCN(C)/C=C\C(=O)NC=O.
What is the InChIKey of ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol?
The InChIKey is IVNOLFPSNQVNOJ-OTDBEEGXSA-N. The full InChI is InChI=1S/C12H21FN2O2.C3H8O2.C2H6/c1-4-12(13,5-2)7-9-15(3)8-6-11(17)14-10-16;1-3(2,4)5;1-2/h6,8,10H,4-5,7,9H2,1-3H3,(H,14,16,17);4-5H,1-2H3;1-2H3/b8-6-;;.
What are the key properties of ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol?
ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol has a molecular weight of 350.48 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol is sourced from PubChem (CID 153342336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).