N-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

C31H29N3O4 — CID 10074959

IUPACN-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccccc1CN(C)CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1
InChIInChI=1S/C31H29N3O4/c1-34(20-21-8-3-6-13-28(21)37-2)18-19-38-23-16-14-22(15-17-23)32-31(36)26-11-7-10-25-29(26)33-27-12-5-4-9-24(27)30(25)35/h3-17H,18-20H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyOXLXLTXSQKGWEV-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.45
Rot. Bonds9

About N-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

N-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10074959) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID10074959
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC NameN-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccccc1CN(C)CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1
InChIInChI=1S/C31H29N3O4/c1-34(20-21-8-3-6-13-28(21)37-2)18-19-38-23-16-14-22(15-17-23)32-31(36)26-11-7-10-25-29(26)33-27-12-5-4-9-24(27)30(25)35/h3-17H,18-20H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyOXLXLTXSQKGWEV-UHFFFAOYSA-N
XLogP5.45
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 10074959) is N-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1ccccc1CN(C)CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1.
What is the InChIKey of N-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is OXLXLTXSQKGWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-34(20-21-8-3-6-13-28(21)37-2)18-19-38-23-16-14-22(15-17-23)32-31(36)26-11-7-10-25-29(26)33-27-12-5-4-9-24(27)30(25)35/h3-17H,18-20H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of N-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2-methoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10074959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).