[3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate

C26H25N3O3 — CID 57236716

IUPAC[3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OCc1cc(N)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C26H25N3O3/c1-17(30)7-6-12-25(31)32-16-18-13-19(27)15-20(14-18)28-26-21-8-2-4-10-23(21)29-24-11-5-3-9-22(24)26/h2-5,8-11,13-15H,6-7,12,16,27H2,1H3,(H,28,29)
InChIKeyMZRZEJOHPFREOV-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.52
Rot. Bonds8

About [3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate

[3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate (PubChem CID 57236716) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate
PubChem CID57236716
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name[3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OCc1cc(N)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C26H25N3O3/c1-17(30)7-6-12-25(31)32-16-18-13-19(27)15-20(14-18)28-26-21-8-2-4-10-23(21)29-24-11-5-3-9-22(24)26/h2-5,8-11,13-15H,6-7,12,16,27H2,1H3,(H,28,29)
InChIKeyMZRZEJOHPFREOV-UHFFFAOYSA-N
XLogP5.52
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
CID 10248698
4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid
CID 10414142
methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate
CID 18962334
[3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
CID 22927137
benzyl 12-oxotridecanoate
CID 21035822
N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide
CID 18962410
[3,5-bis(acridin-9-ylamino)phenyl]methanol
CID 10368395
N-[3-(acridin-9-ylamino)-5-hydroxyphenyl]acetamide
CID 18962360
[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate
CID 59761594
2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid
CID 57083632
[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium
CID 59761593
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid
CID 18962341

Frequently Asked Questions

What is the IUPAC name of [3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate?
The IUPAC name of [3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate (CID 57236716) is [3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate is CC(=O)CCCC(=O)OCc1cc(N)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of [3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate?
The InChIKey is MZRZEJOHPFREOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17(30)7-6-12-25(31)32-16-18-13-19(27)15-20(14-18)28-26-21-8-2-4-10-23(21)29-24-11-5-3-9-22(24)26/h2-5,8-11,13-15H,6-7,12,16,27H2,1H3,(H,28,29).
What are the key properties of [3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate?
[3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate has a molecular weight of 427.50 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate is sourced from PubChem (CID 57236716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).