1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide

C34H46N2O10P2 — CID 45258828

IUPAC1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
SMILESCCOP(=O)(OCC)C(c1ccc(OC)cc1)N(C)C(=O)c1cccc(C(=O)N(C)C(c2ccc(OC)cc2)P(=O)(OCC)OCC)c1
InChIInChI=1S/C34H46N2O10P2/c1-9-43-47(39,44-10-2)33(25-16-20-29(41-7)21-17-25)35(5)31(37)27-14-13-15-28(24-27)32(38)36(6)34(48(40,45-11-3)46-12-4)26-18-22-30(42-8)23-19-26/h13-24,33-34H,9-12H2,1-8H3
InChIKeySWPWSSSOYYTAJB-UHFFFAOYSA-N
MW704.69 g/mol
LogP7.78
Rot. Bonds18

About 1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide

1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide (PubChem CID 45258828) has the molecular formula C34H46N2O10P2 and a molecular weight of 704.69 g/mol. Its IUPAC name is 1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
PubChem CID45258828
Molecular FormulaC34H46N2O10P2
Molecular Weight704.69 g/mol
Exact Mass704.26
IUPAC Name1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
SMILESCCOP(=O)(OCC)C(c1ccc(OC)cc1)N(C)C(=O)c1cccc(C(=O)N(C)C(c2ccc(OC)cc2)P(=O)(OCC)OCC)c1
InChIInChI=1S/C34H46N2O10P2/c1-9-43-47(39,44-10-2)33(25-16-20-29(41-7)21-17-25)35(5)31(37)27-14-13-15-28(24-27)32(38)36(6)34(48(40,45-11-3)46-12-4)26-18-22-30(42-8)23-19-26/h13-24,33-34H,9-12H2,1-8H3
InChIKeySWPWSSSOYYTAJB-UHFFFAOYSA-N
XLogP7.78
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.69
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938
3-(difluoromethoxy)-N-[1-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 75869929
3-N,3-N-diethyl-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109055871
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
1-[diethoxyphosphoryl(nitroso)methyl]-4-methoxybenzene
CID 90848416
N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide
CID 104555963
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
N-[bis(trimethylsilyloxy)phosphoryl-(4-methoxyphenyl)methyl]-N-methylacetamide
CID 172879301
N-ethyl-3-methoxy-N-methylbenzamide
CID 15816607
(R)-diethoxyphosphoryl-(3-methoxyphenyl)methanamine
CID 171192082
3-ethoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 1252585
antimony(3+);bis(2-chloropropan-1-olate);diethoxyphosphoryl-(4-methoxyphenyl)methanolate
CID 102115420

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide (CID 45258828) is 1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide is CCOP(=O)(OCC)C(c1ccc(OC)cc1)N(C)C(=O)c1cccc(C(=O)N(C)C(c2ccc(OC)cc2)P(=O)(OCC)OCC)c1.
What is the InChIKey of 1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The InChIKey is SWPWSSSOYYTAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O10P2/c1-9-43-47(39,44-10-2)33(25-16-20-29(41-7)21-17-25)35(5)31(37)27-14-13-15-28(24-27)32(38)36(6)34(48(40,45-11-3)46-12-4)26-18-22-30(42-8)23-19-26/h13-24,33-34H,9-12H2,1-8H3.
What are the key properties of 1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide has a molecular weight of 704.69 g/mol, XLogP of 7.78, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 45258828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).