2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide

C28H32N3OP — CID 130439078

IUPAC2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESC=C1CCN(C(c2ccccc2C)P2(=O)N(c3ccccc3)CCN2c2ccccc2)CC1
InChIInChI=1S/C28H32N3OP/c1-23-17-19-29(20-18-23)28(27-16-10-9-11-24(27)2)33(32)30(25-12-5-3-6-13-25)21-22-31(33)26-14-7-4-8-15-26/h3-16,28H,1,17-22H2,2H3
InChIKeyFWMBOBDDDHKLOX-UHFFFAOYSA-N
MW457.56 g/mol
LogP6.87
Rot. Bonds5

About 2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide

2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide (PubChem CID 130439078) has the molecular formula C28H32N3OP and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide.

Molecular Properties

Compound Name2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
PubChem CID130439078
Molecular FormulaC28H32N3OP
Molecular Weight457.56 g/mol
Exact Mass457.23
IUPAC Name2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESC=C1CCN(C(c2ccccc2C)P2(=O)N(c3ccccc3)CCN2c2ccccc2)CC1
InChIInChI=1S/C28H32N3OP/c1-23-17-19-29(20-18-23)28(27-16-10-9-11-24(27)2)33(32)30(25-12-5-3-6-13-25)21-22-31(33)26-14-7-4-8-15-26/h3-16,28H,1,17-22H2,2H3
InChIKeyFWMBOBDDDHKLOX-UHFFFAOYSA-N
XLogP6.87
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
The IUPAC name of 2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide (CID 130439078) is 2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide.
What is the SMILES notation for 2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
The canonical SMILES for 2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide is C=C1CCN(C(c2ccccc2C)P2(=O)N(c3ccccc3)CCN2c2ccccc2)CC1.
What is the InChIKey of 2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
The InChIKey is FWMBOBDDDHKLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N3OP/c1-23-17-19-29(20-18-23)28(27-16-10-9-11-24(27)2)33(32)30(25-12-5-3-6-13-25)21-22-31(33)26-14-7-4-8-15-26/h3-16,28H,1,17-22H2,2H3.
What are the key properties of 2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide has a molecular weight of 457.56 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylidenepiperidin-1-yl)-(2-methylphenyl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide is sourced from PubChem (CID 130439078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).