N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide

C25H41N2P — CID 134396621

IUPACN-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide
SMILESCC(C)(C)N/C(=N\CCc1ccccc1)P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H41N2P/c1-25(2,3)27-24(26-20-19-21-13-7-4-8-14-21)28(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4,7-8,13-14,22-23H,5-6,9-12,15-20H2,1-3H3,(H,26,27)
InChIKeyZENQHFJPZLZSTK-UHFFFAOYSA-N
MW400.59 g/mol
LogP7.12
Rot. Bonds6

About N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide

N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide (PubChem CID 134396621) has the molecular formula C25H41N2P and a molecular weight of 400.59 g/mol. Its IUPAC name is N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide.

Molecular Properties

Compound NameN-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide
PubChem CID134396621
Molecular FormulaC25H41N2P
Molecular Weight400.59 g/mol
Exact Mass400.30
IUPAC NameN-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide
SMILESCC(C)(C)N/C(=N\CCc1ccccc1)P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H41N2P/c1-25(2,3)27-24(26-20-19-21-13-7-4-8-14-21)28(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4,7-8,13-14,22-23H,5-6,9-12,15-20H2,1-3H3,(H,26,27)
InChIKeyZENQHFJPZLZSTK-UHFFFAOYSA-N
XLogP7.12
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide?
The IUPAC name of N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide (CID 134396621) is N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide.
What is the SMILES notation for N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide?
The canonical SMILES for N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide is CC(C)(C)N/C(=N\CCc1ccccc1)P(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide?
The InChIKey is ZENQHFJPZLZSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N2P/c1-25(2,3)27-24(26-20-19-21-13-7-4-8-14-21)28(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4,7-8,13-14,22-23H,5-6,9-12,15-20H2,1-3H3,(H,26,27).
What are the key properties of N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide?
N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide has a molecular weight of 400.59 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-dicyclohexylphosphanyl-N'-(2-phenylethyl)methanimidamide is sourced from PubChem (CID 134396621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).