2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid

C24H31N3O4 — CID 54058261

IUPAC2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(CC)(C(=O)O)c2cc(CC)cc(CC=C)c2OCCO)cc1
InChIInChI=1S/C24H31N3O4/c1-4-7-18-14-16(5-2)15-20(21(18)31-13-12-28)24(6-3,23(29)30)27-19-10-8-17(9-11-19)22(25)26/h4,8-11,14-15,27-28H,1,5-7,12-13H2,2-3H3,(H3,25,26)(H,29,30)
InChIKeyLXVFEXLECWQMOI-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.43
Rot. Bonds12

About 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid

2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid (PubChem CID 54058261) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid
PubChem CID54058261
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(CC)(C(=O)O)c2cc(CC)cc(CC=C)c2OCCO)cc1
InChIInChI=1S/C24H31N3O4/c1-4-7-18-14-16(5-2)15-20(21(18)31-13-12-28)24(6-3,23(29)30)27-19-10-8-17(9-11-19)22(25)26/h4,8-11,14-15,27-28H,1,5-7,12-13H2,2-3H3,(H3,25,26)(H,29,30)
InChIKeyLXVFEXLECWQMOI-UHFFFAOYSA-N
XLogP3.43
TPSA128.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic 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

2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid
CID 54006918
2-(4-carbamimidoylanilino)-2-[5-ethenyl-3-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039272
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039262
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
CID 22039656
2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid
CID 54416545
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetate;hydrochloride
CID 22039261
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 54535853
2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid
CID 54244545
2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid
CID 70261870
2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate
CID 22038711
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
CID 22039590

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid (CID 54058261) is 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid is [H]/N=C(\N)c1ccc(NC(CC)(C(=O)O)c2cc(CC)cc(CC=C)c2OCCO)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid?
The InChIKey is LXVFEXLECWQMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-7-18-14-16(5-2)15-20(21(18)31-13-12-28)24(6-3,23(29)30)27-19-10-8-17(9-11-19)22(25)26/h4,8-11,14-15,27-28H,1,5-7,12-13H2,2-3H3,(H3,25,26)(H,29,30).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid?
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid has a molecular weight of 425.53 g/mol, XLogP of 3.43, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid is sourced from PubChem (CID 54058261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).