2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride

C25H27ClN3O4- — CID 22039656

IUPAC2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CC)cc(-c3ccccc3)c2OCCO)cc1
InChIInChI=1S/C25H27N3O4.ClH/c1-2-16-14-20(17-6-4-3-5-7-17)23(32-13-12-29)21(15-16)22(25(30)31)28-19-10-8-18(9-11-19)24(26)27;/h3-11,14-15,22,28-29H,2,12-13H2,1H3,(H3,26,27)(H,30,31);1H/p-1
InChIKeyOXTPWVHMWRGWOP-UHFFFAOYSA-M
MW468.96 g/mol
LogP2.90
Rot. Bonds10

About 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride

2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride (PubChem CID 22039656) has the molecular formula C25H27ClN3O4- and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
PubChem CID22039656
Molecular FormulaC25H27ClN3O4-
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Name2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CC)cc(-c3ccccc3)c2OCCO)cc1
InChIInChI=1S/C25H27N3O4.ClH/c1-2-16-14-20(17-6-4-3-5-7-17)23(32-13-12-29)21(15-16)22(25(30)31)28-19-10-8-18(9-11-19)24(26)27;/h3-11,14-15,22,28-29H,2,12-13H2,1H3,(H3,26,27)(H,30,31);1H/p-1
InChIKeyOXTPWVHMWRGWOP-UHFFFAOYSA-M
XLogP2.90
TPSA131.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride 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

2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetate;hydrochloride
CID 22039261
2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
CID 22039590
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039262
2-(4-carbamimidoylanilino)-2-(3-ethyl-4-phenylphenyl)acetate;hydrochloride
CID 22038922
2-(4-carbamimidoylanilino)-2-[5-ethenyl-3-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039272
2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
CID 22039056
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-yl-2-oxoethoxy)-3-propylphenyl]acetate;hydrochloride
CID 22039974
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride
CID 22039030
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate
CID 22038711
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride (CID 22039656) is 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CC)cc(-c3ccccc3)c2OCCO)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride?
The InChIKey is OXTPWVHMWRGWOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27N3O4.ClH/c1-2-16-14-20(17-6-4-3-5-7-17)23(32-13-12-29)21(15-16)22(25(30)31)28-19-10-8-18(9-11-19)24(26)27;/h3-11,14-15,22,28-29H,2,12-13H2,1H3,(H3,26,27)(H,30,31);1H/p-1.
What are the key properties of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride?
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride has a molecular weight of 468.96 g/mol, XLogP of 2.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride is sourced from PubChem (CID 22039656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).