(2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine

C29H34NOP — CID 5461314

IUPAC(2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine
SMILESCC/C(=C\C1CCCCC1)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34NOP/c1-2-25(23-24-15-7-3-8-16-24)29(26-17-9-4-10-18-26)30-32(31,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h4-6,9-14,17-24,29H,2-3,7-8,15-16H2,1H3,(H,30,31)/b25-23+
InChIKeyYPLXNFWCWPNDOY-WJTDDFOZSA-N
MW443.57 g/mol
LogP7.16
Rot. Bonds8

About (2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine

(2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine (PubChem CID 5461314) has the molecular formula C29H34NOP and a molecular weight of 443.57 g/mol. Its IUPAC name is (2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine.

Molecular Properties

Compound Name(2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine
PubChem CID5461314
Molecular FormulaC29H34NOP
Molecular Weight443.57 g/mol
Exact Mass443.24
IUPAC Name(2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine
SMILESCC/C(=C\C1CCCCC1)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34NOP/c1-2-25(23-24-15-7-3-8-16-24)29(26-17-9-4-10-18-26)30-32(31,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h4-6,9-14,17-24,29H,2-3,7-8,15-16H2,1H3,(H,30,31)/b25-23+
InChIKeyYPLXNFWCWPNDOY-WJTDDFOZSA-N
XLogP7.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine?
The IUPAC name of (2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine (CID 5461314) is (2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine.
What is the SMILES notation for (2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine?
The canonical SMILES for (2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine is CC/C(=C\C1CCCCC1)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine?
The InChIKey is YPLXNFWCWPNDOY-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H34NOP/c1-2-25(23-24-15-7-3-8-16-24)29(26-17-9-4-10-18-26)30-32(31,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h4-6,9-14,17-24,29H,2-3,7-8,15-16H2,1H3,(H,30,31)/b25-23+.
What are the key properties of (2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine?
(2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine has a molecular weight of 443.57 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(cyclohexylmethylidene)-N-diphenylphosphoryl-1-phenylbutan-1-amine is sourced from PubChem (CID 5461314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).