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

C26H25N3O5 — CID 57083632

IUPAC2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid
SMILESCC(Nc1cc(COCCC(=O)O)cc(Nc2c3ccccc3nc3ccccc23)c1)C(=O)O
InChIInChI=1S/C26H25N3O5/c1-16(26(32)33)27-18-12-17(15-34-11-10-24(30)31)13-19(14-18)28-25-20-6-2-4-8-22(20)29-23-9-5-3-7-21(23)25/h2-9,12-14,16,27H,10-11,15H2,1H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeySYTLLKGNMHVEBN-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.01
Rot. Bonds10

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

2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid (PubChem CID 57083632) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid
PubChem CID57083632
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid
SMILESCC(Nc1cc(COCCC(=O)O)cc(Nc2c3ccccc3nc3ccccc23)c1)C(=O)O
InChIInChI=1S/C26H25N3O5/c1-16(26(32)33)27-18-12-17(15-34-11-10-24(30)31)13-19(14-18)28-25-20-6-2-4-8-22(20)29-23-9-5-3-7-21(23)25/h2-9,12-14,16,27H,10-11,15H2,1H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeySYTLLKGNMHVEBN-UHFFFAOYSA-N
XLogP5.01
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid
CID 18962341
N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide
CID 18962410
[3,5-bis(acridin-9-ylamino)phenyl]methanol
CID 10368395
4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid
CID 10414142
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-aminopropanamide
CID 11315175
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]acetic acid
CID 18962347
methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate
CID 18962334
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
CID 10248698
N-[3-(acridin-9-ylamino)-5-hydroxyphenyl]acetamide
CID 18962360
sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate
CID 23686881
[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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid?
The IUPAC name of 2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid (CID 57083632) is 2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid.
What is the SMILES notation for 2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid?
The canonical SMILES for 2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid is CC(Nc1cc(COCCC(=O)O)cc(Nc2c3ccccc3nc3ccccc23)c1)C(=O)O.
What is the InChIKey of 2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid?
The InChIKey is SYTLLKGNMHVEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-16(26(32)33)27-18-12-17(15-34-11-10-24(30)31)13-19(14-18)28-25-20-6-2-4-8-22(20)29-23-9-5-3-7-21(23)25/h2-9,12-14,16,27H,10-11,15H2,1H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid?
2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid has a molecular weight of 459.50 g/mol, XLogP of 5.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid is sourced from PubChem (CID 57083632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).