acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate

C20H23N3O6 — CID 87905147

IUPACacetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)OC(C)=O)c2ccc(OC)cc2OCCO)cc1
InChIInChI=1S/C20H23N3O6/c1-12(25)29-20(26)18(23-14-5-3-13(4-6-14)19(21)22)16-8-7-15(27-2)11-17(16)28-10-9-24/h3-8,11,18,23-24H,9-10H2,1-2H3,(H3,21,22)
InChIKeyNLLXELRAKAWSJN-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.59
Rot. Bonds9

About acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate

acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate (PubChem CID 87905147) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameacetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate
PubChem CID87905147
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Nameacetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)OC(C)=O)c2ccc(OC)cc2OCCO)cc1
InChIInChI=1S/C20H23N3O6/c1-12(25)29-20(26)18(23-14-5-3-13(4-6-14)19(21)22)16-8-7-15(27-2)11-17(16)28-10-9-24/h3-8,11,18,23-24H,9-10H2,1-2H3,(H3,21,22)
InChIKeyNLLXELRAKAWSJN-UHFFFAOYSA-N
XLogP1.59
TPSA143.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate
CID 87905109
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride
CID 70280828
2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 87905130
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid
CID 22039097
4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495477
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
2-(4-carbamimidoylanilino)-2-[5-ethenyl-3-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039272
2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
CID 22039590
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate?
The IUPAC name of acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate (CID 87905147) is acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate.
What is the SMILES notation for acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate?
The canonical SMILES for acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate is [H]/N=C(\N)c1ccc(NC(C(=O)OC(C)=O)c2ccc(OC)cc2OCCO)cc1.
What is the InChIKey of acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate?
The InChIKey is NLLXELRAKAWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-12(25)29-20(26)18(23-14-5-3-13(4-6-14)19(21)22)16-8-7-15(27-2)11-17(16)28-10-9-24/h3-8,11,18,23-24H,9-10H2,1-2H3,(H3,21,22).
What are the key properties of acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate?
acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate has a molecular weight of 401.42 g/mol, XLogP of 1.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate is sourced from PubChem (CID 87905147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).