N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline

C21H26NO4P — CID 102153558

IUPACN-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline
SMILESCCOP(=O)(OCC)C(C#Cc1cccc(C)c1)Nc1ccc(OC)cc1
InChIInChI=1S/C21H26NO4P/c1-5-25-27(23,26-6-2)21(15-10-18-9-7-8-17(3)16-18)22-19-11-13-20(24-4)14-12-19/h7-9,11-14,16,21-22H,5-6H2,1-4H3
InChIKeyOAAIAIGGQIJUNW-UHFFFAOYSA-N
MW387.42 g/mol
LogP5.06
Rot. Bonds8

About N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline

N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline (PubChem CID 102153558) has the molecular formula C21H26NO4P and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline
PubChem CID102153558
Molecular FormulaC21H26NO4P
Molecular Weight387.42 g/mol
Exact Mass387.16
IUPAC NameN-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline
SMILESCCOP(=O)(OCC)C(C#Cc1cccc(C)c1)Nc1ccc(OC)cc1
InChIInChI=1S/C21H26NO4P/c1-5-25-27(23,26-6-2)21(15-10-18-9-7-8-17(3)16-18)22-19-11-13-20(24-4)14-12-19/h7-9,11-14,16,21-22H,5-6H2,1-4H3
InChIKeyOAAIAIGGQIJUNW-UHFFFAOYSA-N
XLogP5.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
1-(2-diethoxyphosphorylethynyl)-3-methylbenzene
CID 102337418
N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline
CID 7034048
sodium ethoxy-[(4-methoxyanilino)-(3,4,5-trimethoxyphenyl)methyl]phosphinate
CID 146077788
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline
CID 57397637
N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline
CID 156756289
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
CID 25227809
1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
CID 100953017
1-[diethoxyphosphoryl(nitroso)methyl]-4-methoxybenzene
CID 90848416
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-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline?
The IUPAC name of N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline (CID 102153558) is N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline.
What is the SMILES notation for N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline?
The canonical SMILES for N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline is CCOP(=O)(OCC)C(C#Cc1cccc(C)c1)Nc1ccc(OC)cc1.
What is the InChIKey of N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline?
The InChIKey is OAAIAIGGQIJUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO4P/c1-5-25-27(23,26-6-2)21(15-10-18-9-7-8-17(3)16-18)22-19-11-13-20(24-4)14-12-19/h7-9,11-14,16,21-22H,5-6H2,1-4H3.
What are the key properties of N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline?
N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline has a molecular weight of 387.42 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline is sourced from PubChem (CID 102153558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).