2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid

C19H23N3O4 — CID 23646453

IUPAC2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OCC)cc(OCC)c2)cc1
InChIInChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
InChIKeyUXQFXLBBPPHNHB-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.01
Rot. Bonds9

About 2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid

2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid (PubChem CID 23646453) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid
PubChem CID23646453
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OCC)cc(OCC)c2)cc1
InChIInChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
InChIKeyUXQFXLBBPPHNHB-UHFFFAOYSA-N
XLogP3.01
TPSA117.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid (CID 23646453) is 2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OCC)cc(OCC)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid?
The InChIKey is UXQFXLBBPPHNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24).
What are the key properties of 2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid?
2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid has a molecular weight of 357.41 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-(3,5-diethoxyphenyl)acetic acid is sourced from PubChem (CID 23646453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).