2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid

C19H23N3O5 — CID 22038738

IUPAC2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OCC)cc(OCCO)c2)cc1
InChIInChI=1S/C19H23N3O5/c1-2-26-15-9-13(10-16(11-15)27-8-7-23)17(19(24)25)22-14-5-3-12(4-6-14)18(20)21/h3-6,9-11,17,22-23H,2,7-8H2,1H3,(H3,20,21)(H,24,25)
InChIKeySCWDELINCVIRNB-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.98
Rot. Bonds10

About 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid

2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid (PubChem CID 22038738) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
PubChem CID22038738
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OCC)cc(OCCO)c2)cc1
InChIInChI=1S/C19H23N3O5/c1-2-26-15-9-13(10-16(11-15)27-8-7-23)17(19(24)25)22-14-5-3-12(4-6-14)18(20)21/h3-6,9-11,17,22-23H,2,7-8H2,1H3,(H3,20,21)(H,24,25)
InChIKeySCWDELINCVIRNB-UHFFFAOYSA-N
XLogP1.98
TPSA137.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.98
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

(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[3-(2-cyclohexylethoxy)-5-ethoxyphenyl]acetic acid
CID 22039576
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 22040088
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
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-(3,5-dichlorophenyl)acetic acid;hydrochloride
CID 18407835
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039262
2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
CID 22038736
2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
CID 22038814

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid (CID 22038738) is 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OCC)cc(OCCO)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid?
The InChIKey is SCWDELINCVIRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-2-26-15-9-13(10-16(11-15)27-8-7-23)17(19(24)25)22-14-5-3-12(4-6-14)18(20)21/h3-6,9-11,17,22-23H,2,7-8H2,1H3,(H3,20,21)(H,24,25).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid?
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid has a molecular weight of 373.41 g/mol, XLogP of 1.98, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid is sourced from PubChem (CID 22038738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).