N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine

C24H34NO3P — CID 42638850

IUPACN-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine
SMILESC=CCCC(CCc1ccccc1)(NCc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C24H34NO3P/c1-4-7-19-24(29(26,27-5-2)28-6-3,20-18-22-14-10-8-11-15-22)25-21-23-16-12-9-13-17-23/h4,8-17,25H,1,5-7,18-21H2,2-3H3
InChIKeyQQSQTXBQRGFBIG-UHFFFAOYSA-N
MW415.51 g/mol
LogP6.34
Rot. Bonds14

About N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine

N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine (PubChem CID 42638850) has the molecular formula C24H34NO3P and a molecular weight of 415.51 g/mol. Its IUPAC name is N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine.

Molecular Properties

Compound NameN-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine
PubChem CID42638850
Molecular FormulaC24H34NO3P
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC NameN-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine
SMILESC=CCCC(CCc1ccccc1)(NCc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C24H34NO3P/c1-4-7-19-24(29(26,27-5-2)28-6-3,20-18-22-14-10-8-11-15-22)25-21-23-16-12-9-13-17-23/h4,8-17,25H,1,5-7,18-21H2,2-3H3
InChIKeyQQSQTXBQRGFBIG-UHFFFAOYSA-N
XLogP6.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine?
The IUPAC name of N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine (CID 42638850) is N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine.
What is the SMILES notation for N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine?
The canonical SMILES for N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine is C=CCCC(CCc1ccccc1)(NCc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine?
The InChIKey is QQSQTXBQRGFBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO3P/c1-4-7-19-24(29(26,27-5-2)28-6-3,20-18-22-14-10-8-11-15-22)25-21-23-16-12-9-13-17-23/h4,8-17,25H,1,5-7,18-21H2,2-3H3.
What are the key properties of N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine?
N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine has a molecular weight of 415.51 g/mol, XLogP of 6.34, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine is sourced from PubChem (CID 42638850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).