2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid

C25H26FN3O3 — CID 22039084

IUPAC2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)ccc2OCCc2ccccc2F)cc1
InChIInChI=1S/C25H26FN3O3/c1-2-16-7-12-22(32-14-13-17-5-3-4-6-21(17)26)20(15-16)23(25(30)31)29-19-10-8-18(9-11-19)24(27)28/h3-12,15,23,29H,2,13-14H2,1H3,(H3,27,28)(H,30,31)
InChIKeyCRAICWWFWJBTDQ-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.53
Rot. Bonds10

About 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid

2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid (PubChem CID 22039084) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid
PubChem CID22039084
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)ccc2OCCc2ccccc2F)cc1
InChIInChI=1S/C25H26FN3O3/c1-2-16-7-12-22(32-14-13-17-5-3-4-6-21(17)26)20(15-16)23(25(30)31)29-19-10-8-18(9-11-19)24(27)28/h3-12,15,23,29H,2,13-14H2,1H3,(H3,27,28)(H,30,31)
InChIKeyCRAICWWFWJBTDQ-UHFFFAOYSA-N
XLogP4.53
TPSA108.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid
CID 57054896
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid
CID 57039348
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride
CID 22039030
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 22038699
2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid
CID 142650014
2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
CID 22039056
4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495477
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039262
2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid
CID 22039710
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
CID 22039656

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid (CID 22039084) is 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)ccc2OCCc2ccccc2F)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid?
The InChIKey is CRAICWWFWJBTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-2-16-7-12-22(32-14-13-17-5-3-4-6-21(17)26)20(15-16)23(25(30)31)29-19-10-8-18(9-11-19)24(27)28/h3-12,15,23,29H,2,13-14H2,1H3,(H3,27,28)(H,30,31).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid?
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid has a molecular weight of 435.50 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid is sourced from PubChem (CID 22039084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).