(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine

C26H42N2O6P2 — CID 58650642

IUPAC(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine
SMILESCCOP(=O)(CCNC(c1ccccc1)[C@@H](NCCP(=O)(OCC)OCC)c1ccccc1)OCC
InChIInChI=1S/C26H42N2O6P2/c1-5-31-35(29,32-6-2)21-19-27-25(23-15-11-9-12-16-23)26(24-17-13-10-14-18-24)28-20-22-36(30,33-7-3)34-8-4/h9-18,25-28H,5-8,19-22H2,1-4H3/t25-,26?/m0/s1
InChIKeyLSUUFQXSCZRKSO-PMCHYTPCSA-N
MW540.58 g/mol
LogP6.18
Rot. Bonds19

About (2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine

(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine (PubChem CID 58650642) has the molecular formula C26H42N2O6P2 and a molecular weight of 540.58 g/mol. Its IUPAC name is (2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine.

Molecular Properties

Compound Name(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine
PubChem CID58650642
Molecular FormulaC26H42N2O6P2
Molecular Weight540.58 g/mol
Exact Mass540.25
IUPAC Name(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine
SMILESCCOP(=O)(CCNC(c1ccccc1)[C@@H](NCCP(=O)(OCC)OCC)c1ccccc1)OCC
InChIInChI=1S/C26H42N2O6P2/c1-5-31-35(29,32-6-2)21-19-27-25(23-15-11-9-12-16-23)26(24-17-13-10-14-18-24)28-20-22-36(30,33-7-3)34-8-4/h9-18,25-28H,5-8,19-22H2,1-4H3/t25-,26?/m0/s1
InChIKeyLSUUFQXSCZRKSO-PMCHYTPCSA-N
XLogP6.18
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-1-diethoxyphosphorylpropan-2-amine
CID 10882944
2-diethoxyphosphorylethylbenzene
CID 3448525
(1R,2R)-N,N'-dibutyl-1,2-diphenylethane-1,2-diamine
CID 100914664
2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine
CID 10730873
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
methyl (2S,3S)-2-(diethoxyphosphorylmethyl)-3-hydroxy-3-phenylpropanoate
CID 101491715
(4S)-5-diethoxyphosphoryl-4-phenylpentan-2-one
CID 15200859
2-diethoxyphosphoryl-N-(1-phenylethyl)acetamide
CID 56955836
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118
(2-diethoxyphosphoryl-1-phenylethyl) benzoate
CID 56963886
3-methyl-2-methylsulfonyl-1-phenyl-N-propylbutan-1-amine
CID 55112331
2-[phenyl(propylamino)methyl]butan-1-ol
CID 64814687

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine?
The IUPAC name of (2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine (CID 58650642) is (2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine.
What is the SMILES notation for (2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine?
The canonical SMILES for (2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine is CCOP(=O)(CCNC(c1ccccc1)[C@@H](NCCP(=O)(OCC)OCC)c1ccccc1)OCC.
What is the InChIKey of (2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine?
The InChIKey is LSUUFQXSCZRKSO-PMCHYTPCSA-N. The full InChI is InChI=1S/C26H42N2O6P2/c1-5-31-35(29,32-6-2)21-19-27-25(23-15-11-9-12-16-23)26(24-17-13-10-14-18-24)28-20-22-36(30,33-7-3)34-8-4/h9-18,25-28H,5-8,19-22H2,1-4H3/t25-,26?/m0/s1.
What are the key properties of (2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine?
(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine has a molecular weight of 540.58 g/mol, XLogP of 6.18, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine is sourced from PubChem (CID 58650642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).