4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid

C18H22NO5P — CID 3737427

IUPAC4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid
SMILESCCOP(=O)(OCC)C(Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C18H22NO5P/c1-3-23-25(22,24-4-2)17(14-8-6-5-7-9-14)19-16-12-10-15(11-13-16)18(20)21/h5-13,17,19H,3-4H2,1-2H3,(H,20,21)
InChIKeyWWDPGTPOIIDRCO-UHFFFAOYSA-N
MW363.35 g/mol
LogP4.76
Rot. Bonds9

About 4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid

4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid (PubChem CID 3737427) has the molecular formula C18H22NO5P and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid
PubChem CID3737427
Molecular FormulaC18H22NO5P
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid
SMILESCCOP(=O)(OCC)C(Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C18H22NO5P/c1-3-23-25(22,24-4-2)17(14-8-6-5-7-9-14)19-16-12-10-15(11-13-16)18(20)21/h5-13,17,19H,3-4H2,1-2H3,(H,20,21)
InChIKeyWWDPGTPOIIDRCO-UHFFFAOYSA-N
XLogP4.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(Hexadecylamino)benzoic acid
CID 47263
4-(Methylamino)benzoic acid
CID 66345
Deanol Acetamidobenzoate
CID 19265
4-(Benzoylamino)benzoic acid
CID 252597
4-(Butylamino)benzoic acid
CID 95946
4-(Benzylamino)benzoic acid
CID 853546
Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
4-[(Carboxymethyl)amino]benzoic acid
CID 225483
Ethyl 4-(butylamino)benzoate
CID 66746
4-(Allylamino)benzoic acid
CID 283473
4-(Ethylamino)benzoic acid
CID 2775249
4-[Acetyl(benzyl)amino]benzoic acid
CID 660409

Frequently Asked Questions

What is the IUPAC name of 4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid?
The IUPAC name of 4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid (CID 3737427) is 4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid?
The canonical SMILES for 4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid is CCOP(=O)(OCC)C(Nc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid?
The InChIKey is WWDPGTPOIIDRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO5P/c1-3-23-25(22,24-4-2)17(14-8-6-5-7-9-14)19-16-12-10-15(11-13-16)18(20)21/h5-13,17,19H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid?
4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid has a molecular weight of 363.35 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[diethoxyphosphoryl(phenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 3737427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).