N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine

C23H34NO3P — CID 42638677

IUPACN-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine
SMILESCCCC(CCc1ccccc1)(NCc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C23H34NO3P/c1-4-18-23(28(25,26-5-2)27-6-3,19-17-21-13-9-7-10-14-21)24-20-22-15-11-8-12-16-22/h7-16,24H,4-6,17-20H2,1-3H3
InChIKeyUEHFINFGAMCPSM-UHFFFAOYSA-N
MW403.50 g/mol
LogP6.17
Rot. Bonds13

About N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine

N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine (PubChem CID 42638677) has the molecular formula C23H34NO3P and a molecular weight of 403.50 g/mol. Its IUPAC name is N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine.

Molecular Properties

Compound NameN-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine
PubChem CID42638677
Molecular FormulaC23H34NO3P
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC NameN-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine
SMILESCCCC(CCc1ccccc1)(NCc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C23H34NO3P/c1-4-18-23(28(25,26-5-2)27-6-3,19-17-21-13-9-7-10-14-21)24-20-22-15-11-8-12-16-22/h7-16,24H,4-6,17-20H2,1-3H3
InChIKeyUEHFINFGAMCPSM-UHFFFAOYSA-N
XLogP6.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine?
The IUPAC name of N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine (CID 42638677) is N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine.
What is the SMILES notation for N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine?
The canonical SMILES for N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine is CCCC(CCc1ccccc1)(NCc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine?
The InChIKey is UEHFINFGAMCPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NO3P/c1-4-18-23(28(25,26-5-2)27-6-3,19-17-21-13-9-7-10-14-21)24-20-22-15-11-8-12-16-22/h7-16,24H,4-6,17-20H2,1-3H3.
What are the key properties of N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine?
N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine has a molecular weight of 403.50 g/mol, XLogP of 6.17, 13 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-phenylhexan-3-amine is sourced from PubChem (CID 42638677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).