[4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate

C24H24N4O4 — CID 141013884

IUPAC[4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate
SMILES[H]/N=C(\N)c1ccc(OCc2ccc(COC(=O)CO)c(-c3ccccc3)c2)cc1/C(N)=N/[H]
InChIInChI=1S/C24H24N4O4/c25-23(26)19-9-8-18(11-21(19)24(27)28)31-13-15-6-7-17(14-32-22(30)12-29)20(10-15)16-4-2-1-3-5-16/h1-11,29H,12-14H2,(H3,25,26)(H3,27,28)
InChIKeyDZPXQFQTIAKMFJ-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.54
Rot. Bonds9

About [4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate

[4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate (PubChem CID 141013884) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is [4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate.

Molecular Properties

Compound Name[4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate
PubChem CID141013884
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name[4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate
SMILES[H]/N=C(\N)c1ccc(OCc2ccc(COC(=O)CO)c(-c3ccccc3)c2)cc1/C(N)=N/[H]
InChIInChI=1S/C24H24N4O4/c25-23(26)19-9-8-18(11-21(19)24(27)28)31-13-15-6-7-17(14-32-22(30)12-29)20(10-15)16-4-2-1-3-5-16/h1-11,29H,12-14H2,(H3,25,26)(H3,27,28)
InChIKeyDZPXQFQTIAKMFJ-UHFFFAOYSA-N
XLogP2.54
TPSA155.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate
CID 142051772
3-[[4-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107709017
2-chloro-4-[(3-methylphenyl)methoxy]benzenecarboximidamide
CID 102724554
ethane;4-phenylmethoxyphthalic acid
CID 90802135
5-fluoro-2-[[4-(hydroxymethyl)phenoxy]methyl]benzenecarboximidamide
CID 63291162
(2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid
CID 137249466
2-[4-(thiophen-3-ylmethoxy)phenyl]ethanimidamide
CID 43646216
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)benzenecarboximidamide
CID 61398694
4-[(4-bromophenoxy)methyl]-2-methoxybenzenecarboximidamide
CID 106791107
4-methoxy-2-[(4-methoxyphenyl)methoxy]benzenecarboximidamide
CID 81300051
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate?
The IUPAC name of [4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate (CID 141013884) is [4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate.
What is the SMILES notation for [4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate?
The canonical SMILES for [4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate is [H]/N=C(\N)c1ccc(OCc2ccc(COC(=O)CO)c(-c3ccccc3)c2)cc1/C(N)=N/[H].
What is the InChIKey of [4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate?
The InChIKey is DZPXQFQTIAKMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c25-23(26)19-9-8-18(11-21(19)24(27)28)31-13-15-6-7-17(14-32-22(30)12-29)20(10-15)16-4-2-1-3-5-16/h1-11,29H,12-14H2,(H3,25,26)(H3,27,28).
What are the key properties of [4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate?
[4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate has a molecular weight of 432.48 g/mol, XLogP of 2.54, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate is sourced from PubChem (CID 141013884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).