2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid

C24H26N4O3 — CID 54027250

IUPAC2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(C)(C(=O)O)c2cc(OCC)cc(-c3cccc(N)c3)c2)cc1
InChIInChI=1S/C24H26N4O3/c1-3-31-21-13-17(16-5-4-6-19(25)12-16)11-18(14-21)24(2,23(29)30)28-20-9-7-15(8-10-20)22(26)27/h4-14,28H,3,25H2,1-2H3,(H3,26,27)(H,29,30)
InChIKeyLDBIMPOTAPVUJC-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.03
Rot. Bonds8

About 2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid

2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid (PubChem CID 54027250) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid.

Molecular Properties

Compound Name2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid
PubChem CID54027250
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(C)(C(=O)O)c2cc(OCC)cc(-c3cccc(N)c3)c2)cc1
InChIInChI=1S/C24H26N4O3/c1-3-31-21-13-17(16-5-4-6-19(25)12-16)11-18(14-21)24(2,23(29)30)28-20-9-7-15(8-10-20)22(26)27/h4-14,28H,3,25H2,1-2H3,(H3,26,27)(H,29,30)
InChIKeyLDBIMPOTAPVUJC-UHFFFAOYSA-N
XLogP4.03
TPSA134.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-phenylphenyl)propanoic acid
CID 54244545
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 54535853
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
[(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25016103
3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide
CID 114274034
3-(3-aminophenyl)-5-methoxybenzoic acid
CID 53224920
2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
CID 22038736
N'-(4-carbamimidoylphenyl)-N-[(3-phenylphenyl)methyl]propanediamide
CID 59110661
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid?
The IUPAC name of 2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid (CID 54027250) is 2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid.
What is the SMILES notation for 2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid?
The canonical SMILES for 2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid is [H]/N=C(\N)c1ccc(NC(C)(C(=O)O)c2cc(OCC)cc(-c3cccc(N)c3)c2)cc1.
What is the InChIKey of 2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid?
The InChIKey is LDBIMPOTAPVUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-3-31-21-13-17(16-5-4-6-19(25)12-16)11-18(14-21)24(2,23(29)30)28-20-9-7-15(8-10-20)22(26)27/h4-14,28H,3,25H2,1-2H3,(H3,26,27)(H,29,30).
What are the key properties of 2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid?
2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid has a molecular weight of 418.50 g/mol, XLogP of 4.03, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid is sourced from PubChem (CID 54027250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).