[(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid

C25H30N3O5P — CID 25016103

IUPAC[(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
SMILES[H]/N=C(\N)c1ccc(NC(c2cc(OCC)cc(OCC)c2)P(=O)(O)OCc2ccccc2)cc1
InChIInChI=1S/C25H30N3O5P/c1-3-31-22-14-20(15-23(16-22)32-4-2)25(28-21-12-10-19(11-13-21)24(26)27)34(29,30)33-17-18-8-6-5-7-9-18/h5-16,25,28H,3-4,17H2,1-2H3,(H3,26,27)(H,29,30)
InChIKeyAASSIFSIYCCWRV-UHFFFAOYSA-N
MW483.51 g/mol
LogP5.28
Rot. Bonds12

About [(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid

[(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid (PubChem CID 25016103) has the molecular formula C25H30N3O5P and a molecular weight of 483.51 g/mol. Its IUPAC name is [(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid.

Molecular Properties

Compound Name[(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
PubChem CID25016103
Molecular FormulaC25H30N3O5P
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC Name[(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
SMILES[H]/N=C(\N)c1ccc(NC(c2cc(OCC)cc(OCC)c2)P(=O)(O)OCc2ccccc2)cc1
InChIInChI=1S/C25H30N3O5P/c1-3-31-22-14-20(15-23(16-22)32-4-2)25(28-21-12-10-19(11-13-21)24(26)27)34(29,30)33-17-18-8-6-5-7-9-18/h5-16,25,28H,3-4,17H2,1-2H3,(H3,26,27)(H,29,30)
InChIKeyAASSIFSIYCCWRV-UHFFFAOYSA-N
XLogP5.28
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 55.28
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-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25019447
[(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25019448
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride
CID 70280303
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide
CID 23283308
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride
CID 23283307
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
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
2-(4-carbamimidoylanilino)-2-[3-(2-cyclohexylethoxy)-5-ethoxyphenyl]acetic acid
CID 22039576

Frequently Asked Questions

What is the IUPAC name of [(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid?
The IUPAC name of [(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid (CID 25016103) is [(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid.
What is the SMILES notation for [(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid?
The canonical SMILES for [(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid is [H]/N=C(\N)c1ccc(NC(c2cc(OCC)cc(OCC)c2)P(=O)(O)OCc2ccccc2)cc1.
What is the InChIKey of [(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid?
The InChIKey is AASSIFSIYCCWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3O5P/c1-3-31-22-14-20(15-23(16-22)32-4-2)25(28-21-12-10-19(11-13-21)24(26)27)34(29,30)33-17-18-8-6-5-7-9-18/h5-16,25,28H,3-4,17H2,1-2H3,(H3,26,27)(H,29,30).
What are the key properties of [(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid?
[(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid has a molecular weight of 483.51 g/mol, XLogP of 5.28, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid is sourced from PubChem (CID 25016103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).