2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid

C23H21N3O3 — CID 18962341

IUPAC2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid
SMILESCC(Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1)C(=O)O
InChIInChI=1S/C23H21N3O3/c1-14(23(28)29)24-16-10-15(13-27)11-17(12-16)25-22-18-6-2-4-8-20(18)26-21-9-5-3-7-19(21)22/h2-12,14,24,27H,13H2,1H3,(H,25,26)(H,28,29)
InChIKeyIYDMBULBWJVZRI-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.51
Rot. Bonds6

About 2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid

2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid (PubChem CID 18962341) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid
PubChem CID18962341
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid
SMILESCC(Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1)C(=O)O
InChIInChI=1S/C23H21N3O3/c1-14(23(28)29)24-16-10-15(13-27)11-17(12-16)25-22-18-6-2-4-8-20(18)26-21-9-5-3-7-19(21)22/h2-12,14,24,27H,13H2,1H3,(H,25,26)(H,28,29)
InChIKeyIYDMBULBWJVZRI-UHFFFAOYSA-N
XLogP4.51
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(acridin-9-ylamino)phenyl]methanol
CID 10368395
2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid
CID 57083632
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-aminopropanamide
CID 11315175
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]acetic acid
CID 18962347
[2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid
CID 22994845
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide
CID 18962402
1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea
CID 87605863
(2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide
CID 21359233
N-[3-(acridin-9-ylamino)-5-hydroxyphenyl]acetamide
CID 18962360
[3-[(3-methoxyacridin-9-yl)amino]phenyl]methanol
CID 19749444
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
CID 10248698
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide
CID 18962406

Frequently Asked Questions

What is the IUPAC name of 2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid?
The IUPAC name of 2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid (CID 18962341) is 2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid.
What is the SMILES notation for 2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid?
The canonical SMILES for 2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid is CC(Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1)C(=O)O.
What is the InChIKey of 2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid?
The InChIKey is IYDMBULBWJVZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-14(23(28)29)24-16-10-15(13-27)11-17(12-16)25-22-18-6-2-4-8-20(18)26-21-9-5-3-7-19(21)22/h2-12,14,24,27H,13H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid?
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid has a molecular weight of 387.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid is sourced from PubChem (CID 18962341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).