[(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid

C30H32N3O5P — CID 25019447

IUPAC[(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
SMILES[H]/N=C(\N)c1ccc(NC(c2ccc(OCc3ccccc3)c(OCC)c2)P(=O)(O)OCc2ccccc2)cc1
InChIInChI=1S/C30H32N3O5P/c1-2-36-28-19-25(15-18-27(28)37-20-22-9-5-3-6-10-22)30(33-26-16-13-24(14-17-26)29(31)32)39(34,35)38-21-23-11-7-4-8-12-23/h3-19,30,33H,2,20-21H2,1H3,(H3,31,32)(H,34,35)
InChIKeyIMJWWGVMEIHFLK-UHFFFAOYSA-N
MW545.58 g/mol
LogP6.46
Rot. Bonds13

About [(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid

[(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid (PubChem CID 25019447) has the molecular formula C30H32N3O5P and a molecular weight of 545.58 g/mol. Its IUPAC name is [(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid.

Molecular Properties

Compound Name[(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
PubChem CID25019447
Molecular FormulaC30H32N3O5P
Molecular Weight545.58 g/mol
Exact Mass545.21
IUPAC Name[(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
SMILES[H]/N=C(\N)c1ccc(NC(c2ccc(OCc3ccccc3)c(OCC)c2)P(=O)(O)OCc2ccccc2)cc1
InChIInChI=1S/C30H32N3O5P/c1-2-36-28-19-25(15-18-27(28)37-20-22-9-5-3-6-10-22)30(33-26-16-13-24(14-17-26)29(31)32)39(34,35)38-21-23-11-7-4-8-12-23/h3-19,30,33H,2,20-21H2,1H3,(H3,31,32)(H,34,35)
InChIKeyIMJWWGVMEIHFLK-UHFFFAOYSA-N
XLogP6.46
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25019448
[(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25016103
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039038
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 150732564
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
4-[[2-(2-benzoylhydrazinyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652684
4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652566
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide
CID 54263971
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 54374394

Frequently Asked Questions

What is the IUPAC name of [(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid?
The IUPAC name of [(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid (CID 25019447) is [(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid.
What is the SMILES notation for [(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid?
The canonical SMILES for [(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid is [H]/N=C(\N)c1ccc(NC(c2ccc(OCc3ccccc3)c(OCC)c2)P(=O)(O)OCc2ccccc2)cc1.
What is the InChIKey of [(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid?
The InChIKey is IMJWWGVMEIHFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N3O5P/c1-2-36-28-19-25(15-18-27(28)37-20-22-9-5-3-6-10-22)30(33-26-16-13-24(14-17-26)29(31)32)39(34,35)38-21-23-11-7-4-8-12-23/h3-19,30,33H,2,20-21H2,1H3,(H3,31,32)(H,34,35).
What are the key properties of [(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid?
[(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid has a molecular weight of 545.58 g/mol, XLogP of 6.46, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid is sourced from PubChem (CID 25019447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).