methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate

C18H27N2O4P — CID 10109468

IUPACmethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COP(OCCC#N)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C18H27N2O4P/c1-14(2)20(15(3)4)25(23-12-6-11-19)24-13-16-7-9-17(10-8-16)18(21)22-5/h7-10,14-15H,6,12-13H2,1-5H3
InChIKeyLPCACKHQDBJQBH-UHFFFAOYSA-N
MW366.40 g/mol
LogP4.27
Rot. Bonds10

About methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate

methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate (PubChem CID 10109468) has the molecular formula C18H27N2O4P and a molecular weight of 366.40 g/mol. Its IUPAC name is methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
PubChem CID10109468
Molecular FormulaC18H27N2O4P
Molecular Weight366.40 g/mol
Exact Mass366.17
IUPAC Namemethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COP(OCCC#N)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C18H27N2O4P/c1-14(2)20(15(3)4)25(23-12-6-11-19)24-13-16-7-9-17(10-8-16)18(21)22-5/h7-10,14-15H,6,12-13H2,1-5H3
InChIKeyLPCACKHQDBJQBH-UHFFFAOYSA-N
XLogP4.27
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate 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 methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate (CID 10109468) is methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate is COC(=O)c1ccc(COP(OCCC#N)N(C(C)C)C(C)C)cc1.
What is the InChIKey of methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate?
The InChIKey is LPCACKHQDBJQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N2O4P/c1-14(2)20(15(3)4)25(23-12-6-11-19)24-13-16-7-9-17(10-8-16)18(21)22-5/h7-10,14-15H,6,12-13H2,1-5H3.
What are the key properties of methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate?
methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate has a molecular weight of 366.40 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate is sourced from PubChem (CID 10109468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).