2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid

C24H25N3O3 — CID 54244545

IUPAC2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(C)(C(=O)O)c2cc(OCC)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C24H25N3O3/c1-3-30-21-14-18(16-7-5-4-6-8-16)13-19(15-21)24(2,23(28)29)27-20-11-9-17(10-12-20)22(25)26/h4-15,27H,3H2,1-2H3,(H3,25,26)(H,28,29)
InChIKeyQSIFJGOUWQKKPC-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.45
Rot. Bonds8

About 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid

2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid (PubChem CID 54244545) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid
PubChem CID54244545
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(C)(C(=O)O)c2cc(OCC)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C24H25N3O3/c1-3-30-21-14-18(16-7-5-4-6-8-16)13-19(15-21)24(2,23(28)29)27-20-11-9-17(10-12-20)22(25)26/h4-15,27H,3H2,1-2H3,(H3,25,26)(H,28,29)
InChIKeyQSIFJGOUWQKKPC-UHFFFAOYSA-N
XLogP4.45
TPSA108.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.45
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'}

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Related Compounds

2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid
CID 54027250
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 54535853
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
[(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25016103
ethane;4-phenylbenzenecarboximidamide
CID 91221015
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid
CID 54058261
(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68831662
2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
CID 22038736
benzenecarboximidamide;propanoic acid
CID 159833627

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid (CID 54244545) is 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid is [H]/N=C(\N)c1ccc(NC(C)(C(=O)O)c2cc(OCC)cc(-c3ccccc3)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid?
The InChIKey is QSIFJGOUWQKKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-30-21-14-18(16-7-5-4-6-8-16)13-19(15-21)24(2,23(28)29)27-20-11-9-17(10-12-20)22(25)26/h4-15,27H,3H2,1-2H3,(H3,25,26)(H,28,29).
What are the key properties of 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid?
2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid is sourced from PubChem (CID 54244545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).