N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine

C20H37NO7P2S — CID 57166923

IUPACN-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine
SMILESCCOP(=O)(OCC)C(NCCCCSc1ccc(OC)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C20H37NO7P2S/c1-6-25-29(22,26-7-2)20(30(23,27-8-3)28-9-4)21-16-10-11-17-31-19-14-12-18(24-5)13-15-19/h12-15,20-21H,6-11,16-17H2,1-5H3
InChIKeyVMJVTXSGOCIYIJ-UHFFFAOYSA-N
MW497.53 g/mol
LogP5.97
Rot. Bonds18

About N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine

N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine (PubChem CID 57166923) has the molecular formula C20H37NO7P2S and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine
PubChem CID57166923
Molecular FormulaC20H37NO7P2S
Molecular Weight497.53 g/mol
Exact Mass497.18
IUPAC NameN-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine
SMILESCCOP(=O)(OCC)C(NCCCCSc1ccc(OC)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C20H37NO7P2S/c1-6-25-29(22,26-7-2)20(30(23,27-8-3)28-9-4)21-16-10-11-17-31-19-14-12-18(24-5)13-15-19/h12-15,20-21H,6-11,16-17H2,1-5H3
InChIKeyVMJVTXSGOCIYIJ-UHFFFAOYSA-N
XLogP5.97
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
1-[diethoxyphosphoryl(nitroso)methyl]-4-methoxybenzene
CID 90848416
[(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid
CID 15230159
N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine
CID 62584307
4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine
CID 15230147
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
ethyl N-[2-(4-methoxyphenyl)sulfanylethyl]carbamate
CID 170992735
1-(2-diethoxyphosphorylpropyl)-4-methoxybenzene
CID 102580264
4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile
CID 63054595
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938

Frequently Asked Questions

What is the IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine?
The IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine (CID 57166923) is N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine.
What is the SMILES notation for N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine?
The canonical SMILES for N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine is CCOP(=O)(OCC)C(NCCCCSc1ccc(OC)cc1)P(=O)(OCC)OCC.
What is the InChIKey of N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine?
The InChIKey is VMJVTXSGOCIYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO7P2S/c1-6-25-29(22,26-7-2)20(30(23,27-8-3)28-9-4)21-16-10-11-17-31-19-14-12-18(24-5)13-15-19/h12-15,20-21H,6-11,16-17H2,1-5H3.
What are the key properties of N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine?
N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine has a molecular weight of 497.53 g/mol, XLogP of 5.97, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine is sourced from PubChem (CID 57166923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).