acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate

C26H27N3O5 — CID 87905123

IUPACacetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)OC(C)=O)c2ccc(OCc3ccccc3)c(OCC)c2)cc1
InChIInChI=1S/C26H27N3O5/c1-3-32-23-15-20(11-14-22(23)33-16-18-7-5-4-6-8-18)24(26(31)34-17(2)30)29-21-12-9-19(10-13-21)25(27)28/h4-15,24,29H,3,16H2,1-2H3,(H3,27,28)
InChIKeyLLBLFCCXXJCHAU-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.19
Rot. Bonds10

About acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate

acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate (PubChem CID 87905123) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate.

Molecular Properties

Compound Nameacetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
PubChem CID87905123
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Nameacetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)OC(C)=O)c2ccc(OCc3ccccc3)c(OCC)c2)cc1
InChIInChI=1S/C26H27N3O5/c1-3-32-23-15-20(11-14-22(23)33-16-18-7-5-4-6-8-18)24(26(31)34-17(2)30)29-21-12-9-19(10-13-21)25(27)28/h4-15,24,29H,3,16H2,1-2H3,(H3,27,28)
InChIKeyLLBLFCCXXJCHAU-UHFFFAOYSA-N
XLogP4.19
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
[(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25019447
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
[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
CID 70281861
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
acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid
CID 70280187
[(4-carbamimidoylanilino)-(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25019448
4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652566
2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide
CID 159264690
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate?
The IUPAC name of acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate (CID 87905123) is acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate.
What is the SMILES notation for acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate?
The canonical SMILES for acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate is [H]/N=C(\N)c1ccc(NC(C(=O)OC(C)=O)c2ccc(OCc3ccccc3)c(OCC)c2)cc1.
What is the InChIKey of acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate?
The InChIKey is LLBLFCCXXJCHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-3-32-23-15-20(11-14-22(23)33-16-18-7-5-4-6-8-18)24(26(31)34-17(2)30)29-21-12-9-19(10-13-21)25(27)28/h4-15,24,29H,3,16H2,1-2H3,(H3,27,28).
What are the key properties of acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate?
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate has a molecular weight of 461.52 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate is sourced from PubChem (CID 87905123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).