2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide

C40H50FN5O4 — CID 158132438

IUPAC2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide
SMILESCN(C)CCOc1ccc(C(C)(C)N)cc1.CN(C)CCOc1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cc1
InChIInChI=1S/C27H28FN3O3.C13H22N2O/c1-27(2,17-9-11-18(12-10-17)34-14-13-31(3)4)30-26(33)20-16-24-21(15-22(20)28)25(32)19-7-5-6-8-23(19)29-24;1-13(2,14)11-5-7-12(8-6-11)16-10-9-15(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,29,32)(H,30,33);5-8H,9-10,14H2,1-4H3
InChIKeyFSYGBJUEIVECAG-UHFFFAOYSA-N
MW683.87 g/mol
LogP6.25
Rot. Bonds12

About 2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide

2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide (PubChem CID 158132438) has the molecular formula C40H50FN5O4 and a molecular weight of 683.87 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide
PubChem CID158132438
Molecular FormulaC40H50FN5O4
Molecular Weight683.87 g/mol
Exact Mass683.38
IUPAC Name2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide
SMILESCN(C)CCOc1ccc(C(C)(C)N)cc1.CN(C)CCOc1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cc1
InChIInChI=1S/C27H28FN3O3.C13H22N2O/c1-27(2,17-9-11-18(12-10-17)34-14-13-31(3)4)30-26(33)20-16-24-21(15-22(20)28)25(32)19-7-5-6-8-23(19)29-24;1-13(2,14)11-5-7-12(8-6-11)16-10-9-15(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,29,32)(H,30,33);5-8H,9-10,14H2,1-4H3
InChIKeyFSYGBJUEIVECAG-UHFFFAOYSA-N
XLogP6.25
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.87
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
The IUPAC name of 2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide (CID 158132438) is 2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide is CN(C)CCOc1ccc(C(C)(C)N)cc1.CN(C)CCOc1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cc1.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
The InChIKey is FSYGBJUEIVECAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3.C13H22N2O/c1-27(2,17-9-11-18(12-10-17)34-14-13-31(3)4)30-26(33)20-16-24-21(15-22(20)28)25(32)19-7-5-6-8-23(19)29-24;1-13(2,14)11-5-7-12(8-6-11)16-10-9-15(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,29,32)(H,30,33);5-8H,9-10,14H2,1-4H3.
What are the key properties of 2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide has a molecular weight of 683.87 g/mol, XLogP of 6.25, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-amine;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide is sourced from PubChem (CID 158132438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).