1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol

C27H32NO2P — CID 12595866

IUPAC1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol
SMILESCN(c1ccccc1)C(C1(O)CCCCCC1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32NO2P/c1-28(23-15-7-4-8-16-23)26(27(29)21-13-2-3-14-22-27)31(30,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-12,15-20,26,29H,2-3,13-14,21-22H2,1H3
InChIKeyIKAIVOMRKGUAJV-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.55
Rot. Bonds6

About 1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol

1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol (PubChem CID 12595866) has the molecular formula C27H32NO2P and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol
PubChem CID12595866
Molecular FormulaC27H32NO2P
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol
SMILESCN(c1ccccc1)C(C1(O)CCCCCC1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32NO2P/c1-28(23-15-7-4-8-16-23)26(27(29)21-13-2-3-14-22-27)31(30,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-12,15-20,26,29H,2-3,13-14,21-22H2,1H3
InChIKeyIKAIVOMRKGUAJV-UHFFFAOYSA-N
XLogP5.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
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 1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol (CID 12595866) is 1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol is CN(c1ccccc1)C(C1(O)CCCCCC1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol?
The InChIKey is IKAIVOMRKGUAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO2P/c1-28(23-15-7-4-8-16-23)26(27(29)21-13-2-3-14-22-27)31(30,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-12,15-20,26,29H,2-3,13-14,21-22H2,1H3.
What are the key properties of 1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol?
1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol has a molecular weight of 433.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diphenylphosphoryl-(N-methylanilino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 12595866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).