3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide

C19H28F3N3O4 — CID 55962113

IUPAC3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
SMILESCOc1cc(C(=O)NCCCN(C)CC(F)(F)F)ccc1OCC(=O)NC(C)C
InChIInChI=1S/C19H28F3N3O4/c1-13(2)24-17(26)11-29-15-7-6-14(10-16(15)28-4)18(27)23-8-5-9-25(3)12-19(20,21)22/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyGDJGAXDJOLYTCU-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.21
Rot. Bonds11

About 3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide

3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide (PubChem CID 55962113) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
PubChem CID55962113
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
SMILESCOc1cc(C(=O)NCCCN(C)CC(F)(F)F)ccc1OCC(=O)NC(C)C
InChIInChI=1S/C19H28F3N3O4/c1-13(2)24-17(26)11-29-15-7-6-14(10-16(15)28-4)18(27)23-8-5-9-25(3)12-19(20,21)22/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyGDJGAXDJOLYTCU-UHFFFAOYSA-N
XLogP2.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydrazinecarbonyl)-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 167446840
3-methoxy-N-[2-(methylamino)propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 120832066
ethene;3-methoxy-N-methyl-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 167446651
N-[(2R)-2-(ethylamino)propyl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 120654487
N-(furan-2-ylmethyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 55773477
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 120507137
3-[(2-methoxyphenyl)sulfamoyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzamide
CID 55720773
2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide
CID 24692965
3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]-N-(2-piperidin-3-ylethyl)benzamide
CID 119558647
N-(4-bromophenyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 46486629
N-[3-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 55720127
N-[3-(diethylamino)propyl]-3,4-dimethoxybenzamide
CID 3340363

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide?
The IUPAC name of 3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide (CID 55962113) is 3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide.
What is the SMILES notation for 3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide?
The canonical SMILES for 3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide is COc1cc(C(=O)NCCCN(C)CC(F)(F)F)ccc1OCC(=O)NC(C)C.
What is the InChIKey of 3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide?
The InChIKey is GDJGAXDJOLYTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O4/c1-13(2)24-17(26)11-29-15-7-6-14(10-16(15)28-4)18(27)23-8-5-9-25(3)12-19(20,21)22/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,23,27)(H,24,26).
What are the key properties of 3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide?
3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide has a molecular weight of 419.44 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide is sourced from PubChem (CID 55962113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).