3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C15H30N2O5P2 — CID 155378697

IUPAC3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOP(=O)(/C=C/CCOP(OCCC#N)N(C(C)C)C(C)C)OC
InChIInChI=1S/C15H30N2O5P2/c1-14(2)17(15(3)4)23(22-12-9-10-16)21-11-7-8-13-24(18,19-5)20-6/h8,13-15H,7,9,11-12H2,1-6H3/b13-8+
InChIKeyDTZHXPRYVBQMMK-MDWZMJQESA-N
MW380.36 g/mol
LogP4.67
Rot. Bonds13

About 3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 155378697) has the molecular formula C15H30N2O5P2 and a molecular weight of 380.36 g/mol. Its IUPAC name is 3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID155378697
Molecular FormulaC15H30N2O5P2
Molecular Weight380.36 g/mol
Exact Mass380.16
IUPAC Name3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOP(=O)(/C=C/CCOP(OCCC#N)N(C(C)C)C(C)C)OC
InChIInChI=1S/C15H30N2O5P2/c1-14(2)17(15(3)4)23(22-12-9-10-16)21-11-7-8-13-24(18,19-5)20-6/h8,13-15H,7,9,11-12H2,1-6H3/b13-8+
InChIKeyDTZHXPRYVBQMMK-MDWZMJQESA-N
XLogP4.67
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 155378697) is 3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COP(=O)(/C=C/CCOP(OCCC#N)N(C(C)C)C(C)C)OC.
What is the InChIKey of 3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is DTZHXPRYVBQMMK-MDWZMJQESA-N. The full InChI is InChI=1S/C15H30N2O5P2/c1-14(2)17(15(3)4)23(22-12-9-10-16)21-11-7-8-13-24(18,19-5)20-6/h8,13-15H,7,9,11-12H2,1-6H3/b13-8+.
What are the key properties of 3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 380.36 g/mol, XLogP of 4.67, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 155378697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).