(E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine

C15H22NO5P — CID 24795550

IUPAC(E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine
SMILESCCOP(=O)(OCC)/C(=C/c1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C15H22NO5P/c1-5-20-22(17,21-6-2)15(16(3)4)10-12-7-8-13-14(9-12)19-11-18-13/h7-10H,5-6,11H2,1-4H3/b15-10+
InChIKeyAAUKJOUQOQNFKM-XNTDXEJSSA-N
MW327.32 g/mol
LogP3.54
Rot. Bonds7

About (E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine

(E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine (PubChem CID 24795550) has the molecular formula C15H22NO5P and a molecular weight of 327.32 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine
PubChem CID24795550
Molecular FormulaC15H22NO5P
Molecular Weight327.32 g/mol
Exact Mass327.12
IUPAC Name(E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine
SMILESCCOP(=O)(OCC)/C(=C/c1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C15H22NO5P/c1-5-20-22(17,21-6-2)15(16(3)4)10-12-7-8-13-14(9-12)19-11-18-13/h7-10H,5-6,11H2,1-4H3/b15-10+
InChIKeyAAUKJOUQOQNFKM-XNTDXEJSSA-N
XLogP3.54
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphorylethenyl]piperidine
CID 102119294
(E)-1-diethoxyphosphoryl-2-(furan-2-yl)-N,N-dimethylethenamine
CID 12515128
3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 3584733
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one
CID 25062893
(Z)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-ol
CID 143128827
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957
(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine (CID 24795550) is (E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine is CCOP(=O)(OCC)/C(=C/c1ccc2c(c1)OCO2)N(C)C.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine?
The InChIKey is AAUKJOUQOQNFKM-XNTDXEJSSA-N. The full InChI is InChI=1S/C15H22NO5P/c1-5-20-22(17,21-6-2)15(16(3)4)10-12-7-8-13-14(9-12)19-11-18-13/h7-10H,5-6,11H2,1-4H3/b15-10+.
What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine?
(E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine has a molecular weight of 327.32 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-yl)-1-diethoxyphosphoryl-N,N-dimethylethenamine is sourced from PubChem (CID 24795550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).