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

C23H20N4O4 — CID 22994845

IUPAC[2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C23H20N4O4/c28-13-14-9-15(25-21(29)12-24-23(30)31)11-16(10-14)26-22-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22/h1-11,24,28H,12-13H2,(H,25,29)(H,26,27)(H,30,31)
InChIKeyCUKRDDHNUMULMC-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.83
Rot. Bonds6

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

[2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid (PubChem CID 22994845) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is [2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid
PubChem CID22994845
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name[2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C23H20N4O4/c28-13-14-9-15(25-21(29)12-24-23(30)31)11-16(10-14)26-22-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22/h1-11,24,28H,12-13H2,(H,25,29)(H,26,27)(H,30,31)
InChIKeyCUKRDDHNUMULMC-UHFFFAOYSA-N
XLogP3.83
TPSA123.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.83
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of [2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid (CID 22994845) is [2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid is O=C(O)NCC(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of [2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid?
The InChIKey is CUKRDDHNUMULMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c28-13-14-9-15(25-21(29)12-24-23(30)31)11-16(10-14)26-22-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22/h1-11,24,28H,12-13H2,(H,25,29)(H,26,27)(H,30,31).
What are the key properties of [2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid?
[2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid has a molecular weight of 416.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 5 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]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 22994845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).