[(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid

C26H32N3O5P — CID 25019448

IUPAC[(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid
SMILES[H]/N=C(\N)c1ccc(NC(c2ccc(OC(C)C)c(OCC)c2)P(=O)(O)OCc2ccccc2)cc1
InChIInChI=1S/C26H32N3O5P/c1-4-32-24-16-21(12-15-23(24)34-18(2)3)26(29-22-13-10-20(11-14-22)25(27)28)35(30,31)33-17-19-8-6-5-7-9-19/h5-16,18,26,29H,4,17H2,1-3H3,(H3,27,28)(H,30,31)
InChIKeySDOAYYGTPOVFEW-UHFFFAOYSA-N
MW497.53 g/mol
LogP5.67
Rot. Bonds12

About [(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid

[(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid (PubChem CID 25019448) has the molecular formula C26H32N3O5P and a molecular weight of 497.53 g/mol. Its IUPAC name is [(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid.

Molecular Properties

Compound Name[(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid
PubChem CID25019448
Molecular FormulaC26H32N3O5P
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC Name[(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid
SMILES[H]/N=C(\N)c1ccc(NC(c2ccc(OC(C)C)c(OCC)c2)P(=O)(O)OCc2ccccc2)cc1
InChIInChI=1S/C26H32N3O5P/c1-4-32-24-16-21(12-15-23(24)34-18(2)3)26(29-22-13-10-20(11-14-22)25(27)28)35(30,31)33-17-19-8-6-5-7-9-19/h5-16,18,26,29H,4,17H2,1-3H3,(H3,27,28)(H,30,31)
InChIKeySDOAYYGTPOVFEW-UHFFFAOYSA-N
XLogP5.67
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.67
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)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25016103
4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495379
4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495303
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652840
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide
CID 59495469
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495376
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-methylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495415
1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid
CID 68652687
4-[[2-[2-(2-bromophenyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68653160

Frequently Asked Questions

What is the IUPAC name of [(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid?
The IUPAC name of [(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid (CID 25019448) is [(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid.
What is the SMILES notation for [(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid?
The canonical SMILES for [(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid is [H]/N=C(\N)c1ccc(NC(c2ccc(OC(C)C)c(OCC)c2)P(=O)(O)OCc2ccccc2)cc1.
What is the InChIKey of [(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid?
The InChIKey is SDOAYYGTPOVFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N3O5P/c1-4-32-24-16-21(12-15-23(24)34-18(2)3)26(29-22-13-10-20(11-14-22)25(27)28)35(30,31)33-17-19-8-6-5-7-9-19/h5-16,18,26,29H,4,17H2,1-3H3,(H3,27,28)(H,30,31).
What are the key properties of [(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid?
[(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid has a molecular weight of 497.53 g/mol, XLogP of 5.67, 12 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-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid is sourced from PubChem (CID 25019448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).