N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

C31H29N3O3 — CID 11755368

IUPACN-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCCN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccccc1
InChIInChI=1S/C31H29N3O3/c1-2-34(21-22-9-4-3-5-10-22)19-20-37-24-17-15-23(16-18-24)32-31(36)27-13-8-12-26-29(27)33-28-14-7-6-11-25(28)30(26)35/h3-18H,2,19-21H2,1H3,(H,32,36)(H,33,35)
InChIKeyXVRSAAPBHXCNGS-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.83
Rot. Bonds9

About N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 11755368) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID11755368
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC NameN-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCCN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccccc1
InChIInChI=1S/C31H29N3O3/c1-2-34(21-22-9-4-3-5-10-22)19-20-37-24-17-15-23(16-18-24)32-31(36)27-13-8-12-26-29(27)33-28-14-7-6-11-25(28)30(26)35/h3-18H,2,19-21H2,1H3,(H,32,36)(H,33,35)
InChIKeyXVRSAAPBHXCNGS-UHFFFAOYSA-N
XLogP5.83
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 11755368) is N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is CCN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccccc1.
What is the InChIKey of N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is XVRSAAPBHXCNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-2-34(21-22-9-4-3-5-10-22)19-20-37-24-17-15-23(16-18-24)32-31(36)27-13-8-12-26-29(27)33-28-14-7-6-11-25(28)30(26)35/h3-18H,2,19-21H2,1H3,(H,32,36)(H,33,35).
What are the key properties of N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[benzyl(ethyl)amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 11755368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).