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

C27H33N4OP — CID 130439087

IUPAC2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESCc1ccccc1C(N1CCN(C)CC1)P1(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C27H33N4OP/c1-23-11-9-10-16-26(23)27(29-19-17-28(2)18-20-29)33(32)30(24-12-5-3-6-13-24)21-22-31(33)25-14-7-4-8-15-25/h3-16,27H,17-22H2,1-2H3
InChIKeyTYHTWBXMGPYQHO-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.46
Rot. Bonds5

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

2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide (PubChem CID 130439087) has the molecular formula C27H33N4OP and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide.

Molecular Properties

Compound Name2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
PubChem CID130439087
Molecular FormulaC27H33N4OP
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESCc1ccccc1C(N1CCN(C)CC1)P1(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C27H33N4OP/c1-23-11-9-10-16-26(23)27(29-19-17-28(2)18-20-29)33(32)30(24-12-5-3-6-13-24)21-22-31(33)25-14-7-4-8-15-25/h3-16,27H,17-22H2,1-2H3
InChIKeyTYHTWBXMGPYQHO-UHFFFAOYSA-N
XLogP5.46
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
The IUPAC name of 2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide (CID 130439087) is 2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide.
What is the SMILES notation for 2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
The canonical SMILES for 2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide is Cc1ccccc1C(N1CCN(C)CC1)P1(=O)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of 2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
The InChIKey is TYHTWBXMGPYQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N4OP/c1-23-11-9-10-16-26(23)27(29-19-17-28(2)18-20-29)33(32)30(24-12-5-3-6-13-24)21-22-31(33)25-14-7-4-8-15-25/h3-16,27H,17-22H2,1-2H3.
What are the key properties of 2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide has a molecular weight of 460.56 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide is sourced from PubChem (CID 130439087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).