ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate

C24H23N3O3 — CID 18962425

IUPACethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(N)cc(CO)cc1Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C24H23N3O3/c1-2-30-23(29)13-18-19(25)11-15(14-28)12-22(18)27-24-16-7-3-5-9-20(16)26-21-10-6-4-8-17(21)24/h3-12,28H,2,13-14,25H2,1H3,(H,26,27)
InChIKeyFCSOXXUCXBJQLI-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.31
Rot. Bonds6

About ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate

ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate (PubChem CID 18962425) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate
PubChem CID18962425
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Nameethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(N)cc(CO)cc1Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C24H23N3O3/c1-2-30-23(29)13-18-19(25)11-15(14-28)12-22(18)27-24-16-7-3-5-9-20(16)26-21-10-6-4-8-17(21)24/h3-12,28H,2,13-14,25H2,1H3,(H,26,27)
InChIKeyFCSOXXUCXBJQLI-UHFFFAOYSA-N
XLogP4.31
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.31
H-Bond Donors ≤ 53
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

[3,5-bis(acridin-9-ylamino)phenyl]methanol
CID 10368395
ethyl 2-[4-[(3-aminoquinolin-4-yl)amino]phenyl]acetate
CID 57058432
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide
CID 18962406
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
[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate
CID 59761594
2-[2-(acridin-9-ylamino)phenyl]ethyl N-methylcarbamate
CID 19749332
ethyl 2-(4-amino-2-benzoyl-6-chloro-3-pyridinyl)acetate
CID 88847411
ethyl 2-phenylacetate
CID 7590
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide
CID 18962402
ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride
CID 45052581

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate (CID 18962425) is ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate is CCOC(=O)Cc1c(N)cc(CO)cc1Nc1c2ccccc2nc2ccccc12.
What is the InChIKey of ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate?
The InChIKey is FCSOXXUCXBJQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-2-30-23(29)13-18-19(25)11-15(14-28)12-22(18)27-24-16-7-3-5-9-20(16)26-21-10-6-4-8-17(21)24/h3-12,28H,2,13-14,25H2,1H3,(H,26,27).
What are the key properties of ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate?
ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate has a molecular weight of 401.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate is sourced from PubChem (CID 18962425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).