N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline

C16H29NO7P2 — CID 101468043

IUPACN-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(OC)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H29NO7P2/c1-6-21-25(18,22-7-2)16(26(19,23-8-3)24-9-4)17-14-10-12-15(20-5)13-11-14/h10-13,16-17H,6-9H2,1-5H3
InChIKeyLETMACWNWOOFLH-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.92
Rot. Bonds13

About N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline

N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline (PubChem CID 101468043) has the molecular formula C16H29NO7P2 and a molecular weight of 409.36 g/mol. Its IUPAC name is N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
PubChem CID101468043
Molecular FormulaC16H29NO7P2
Molecular Weight409.36 g/mol
Exact Mass409.14
IUPAC NameN-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(OC)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H29NO7P2/c1-6-21-25(18,22-7-2)16(26(19,23-8-3)24-9-4)17-14-10-12-15(20-5)13-11-14/h10-13,16-17H,6-9H2,1-5H3
InChIKeyLETMACWNWOOFLH-UHFFFAOYSA-N
XLogP4.92
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline
CID 7034048
N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine
CID 57166923
1-(2-diethoxyphosphorylpropyl)-4-methoxybenzene
CID 102580264
N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline
CID 102153558
4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile
CID 90222487
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
1-[diethoxyphosphoryl(nitroso)methyl]-4-methoxybenzene
CID 90848416
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
sodium ethoxy-[(4-methoxyanilino)-(3,4,5-trimethoxyphenyl)methyl]phosphinate
CID 146077788
ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40733853

Frequently Asked Questions

What is the IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline?
The IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline (CID 101468043) is N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline is CCOP(=O)(OCC)C(Nc1ccc(OC)cc1)P(=O)(OCC)OCC.
What is the InChIKey of N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline?
The InChIKey is LETMACWNWOOFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO7P2/c1-6-21-25(18,22-7-2)16(26(19,23-8-3)24-9-4)17-14-10-12-15(20-5)13-11-14/h10-13,16-17H,6-9H2,1-5H3.
What are the key properties of N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline?
N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline has a molecular weight of 409.36 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline is sourced from PubChem (CID 101468043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).