3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile

C22H35N2O5P — CID 172860304

IUPAC3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile
SMILESCC(C)N(C(C)C)P(O)(O)(CCC#N)OCCCCC1=COC(c2ccccc2)O1
InChIInChI=1S/C22H35N2O5P/c1-18(2)24(19(3)4)30(25,26,16-10-14-23)28-15-9-8-13-21-17-27-22(29-21)20-11-6-5-7-12-20/h5-7,11-12,17-19,22,25-26H,8-10,13,15-16H2,1-4H3
InChIKeyZGJYSCSGJCKNGJ-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.99
Rot. Bonds12

About 3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile

3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile (PubChem CID 172860304) has the molecular formula C22H35N2O5P and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile
PubChem CID172860304
Molecular FormulaC22H35N2O5P
Molecular Weight438.51 g/mol
Exact Mass438.23
IUPAC Name3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile
SMILESCC(C)N(C(C)C)P(O)(O)(CCC#N)OCCCCC1=COC(c2ccccc2)O1
InChIInChI=1S/C22H35N2O5P/c1-18(2)24(19(3)4)30(25,26,16-10-14-23)28-15-9-8-13-21-17-27-22(29-21)20-11-6-5-7-12-20/h5-7,11-12,17-19,22,25-26H,8-10,13,15-16H2,1-4H3
InChIKeyZGJYSCSGJCKNGJ-UHFFFAOYSA-N
XLogP4.99
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
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-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile (CID 172860304) is 3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile is CC(C)N(C(C)C)P(O)(O)(CCC#N)OCCCCC1=COC(c2ccccc2)O1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile?
The InChIKey is ZGJYSCSGJCKNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N2O5P/c1-18(2)24(19(3)4)30(25,26,16-10-14-23)28-15-9-8-13-21-17-27-22(29-21)20-11-6-5-7-12-20/h5-7,11-12,17-19,22,25-26H,8-10,13,15-16H2,1-4H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile?
3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile has a molecular weight of 438.51 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-dihydroxy-[4-(2-phenyl-1,3-dioxol-4-yl)butoxy]-λ5-phosphanyl]propanenitrile is sourced from PubChem (CID 172860304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).