benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate

C28H23N3O3 — CID 10623394

IUPACbenzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate
SMILESO=C(Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1)OCc1ccccc1
InChIInChI=1S/C28H23N3O3/c32-17-20-14-21(16-22(15-20)30-28(33)34-18-19-8-2-1-3-9-19)29-27-23-10-4-6-12-25(23)31-26-13-7-5-11-24(26)27/h1-16,32H,17-18H2,(H,29,31)(H,30,33)
InChIKeyHCVKDCBPKQREJL-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.37
Rot. Bonds6

About benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate

benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate (PubChem CID 10623394) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate
PubChem CID10623394
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Namebenzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate
SMILESO=C(Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1)OCc1ccccc1
InChIInChI=1S/C28H23N3O3/c32-17-20-14-21(16-22(15-20)30-28(33)34-18-19-8-2-1-3-9-19)29-27-23-10-4-6-12-25(23)31-26-13-7-5-11-24(26)27/h1-16,32H,17-18H2,(H,29,31)(H,30,33)
InChIKeyHCVKDCBPKQREJL-UHFFFAOYSA-N
XLogP6.37
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.37
H-Bond Donors ≤ 53
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'}

Analyze benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate?
The IUPAC name of benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate (CID 10623394) is benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate is O=C(Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate?
The InChIKey is HCVKDCBPKQREJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c32-17-20-14-21(16-22(15-20)30-28(33)34-18-19-8-2-1-3-9-19)29-27-23-10-4-6-12-25(23)31-26-13-7-5-11-24(26)27/h1-16,32H,17-18H2,(H,29,31)(H,30,33).
What are the key properties of benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate?
benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate has a molecular weight of 449.51 g/mol, XLogP of 6.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]carbamate is sourced from PubChem (CID 10623394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).