ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate

C15H23N2O5P — CID 177469972

IUPACethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1cccc(C)n1)P(=O)(OCC)OCC
InChIInChI=1S/C15H23N2O5P/c1-5-20-15(18)13(23(19,21-6-2)22-7-3)11-16-14-10-8-9-12(4)17-14/h8-11H,5-7H2,1-4H3,(H,16,17)/b13-11-
InChIKeyYZMJHGJZMPXOAY-QBFSEMIESA-N
MW342.33 g/mol
LogP3.47
Rot. Bonds9

About ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate

ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate (PubChem CID 177469972) has the molecular formula C15H23N2O5P and a molecular weight of 342.33 g/mol. Its IUPAC name is ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
PubChem CID177469972
Molecular FormulaC15H23N2O5P
Molecular Weight342.33 g/mol
Exact Mass342.13
IUPAC Nameethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1cccc(C)n1)P(=O)(OCC)OCC
InChIInChI=1S/C15H23N2O5P/c1-5-20-15(18)13(23(19,21-6-2)22-7-3)11-16-14-10-8-9-12(4)17-14/h8-11H,5-7H2,1-4H3,(H,16,17)/b13-11-
InChIKeyYZMJHGJZMPXOAY-QBFSEMIESA-N
XLogP3.47
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
ethyl N-(6-methyl-2-pyridinyl)carbamate
CID 5197559
ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate
CID 23419513
N-(6-methyl-2-pyridinyl)propanamide
CID 5057760
(E)-4-[(6-methyl-2-pyridinyl)amino]but-3-en-2-one
CID 131241368
ethyl 2-[(6-methyl-2-pyridinyl)amino]propanoate
CID 61499213
ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5467230
ethyl 1-[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831144
ethyl 2-methyl-3-[(6-methyl-2-pyridinyl)amino]propanoate
CID 133483913
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
N-diaminophosphoryl-6-methylpyridin-2-amine
CID 87804040
ethyl 4-[(6-methyl-2-pyridinyl)amino]butanoate
CID 64579139

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate (CID 177469972) is ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate is CCOC(=O)/C(=C/Nc1cccc(C)n1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate?
The InChIKey is YZMJHGJZMPXOAY-QBFSEMIESA-N. The full InChI is InChI=1S/C15H23N2O5P/c1-5-20-15(18)13(23(19,21-6-2)22-7-3)11-16-14-10-8-9-12(4)17-14/h8-11H,5-7H2,1-4H3,(H,16,17)/b13-11-.
What are the key properties of ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate?
ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate has a molecular weight of 342.33 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate is sourced from PubChem (CID 177469972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).