3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide

C22H26FN3O2 — CID 119047398

IUPAC3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CNc2ccc(C3CC3)c(F)c2)c1
InChIInChI=1S/C22H26FN3O2/c1-3-26(4-2)22(28)16-6-5-7-18(12-16)25-21(27)14-24-17-10-11-19(15-8-9-15)20(23)13-17/h5-7,10-13,15,24H,3-4,8-9,14H2,1-2H3,(H,25,27)
InChIKeyVAYBEPHCZKTWPR-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.24
Rot. Bonds8

About 3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide

3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide (PubChem CID 119047398) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide
PubChem CID119047398
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CNc2ccc(C3CC3)c(F)c2)c1
InChIInChI=1S/C22H26FN3O2/c1-3-26(4-2)22(28)16-6-5-7-18(12-16)25-21(27)14-24-17-10-11-19(15-8-9-15)20(23)13-17/h5-7,10-13,15,24H,3-4,8-9,14H2,1-2H3,(H,25,27)
InChIKeyVAYBEPHCZKTWPR-UHFFFAOYSA-N
XLogP4.24
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide (CID 119047398) is 3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=O)CNc2ccc(C3CC3)c(F)c2)c1.
What is the InChIKey of 3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is VAYBEPHCZKTWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-3-26(4-2)22(28)16-6-5-7-18(12-16)25-21(27)14-24-17-10-11-19(15-8-9-15)20(23)13-17/h5-7,10-13,15,24H,3-4,8-9,14H2,1-2H3,(H,25,27).
What are the key properties of 3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide?
3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide has a molecular weight of 383.47 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-cyclopropyl-3-fluoroanilino)acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 119047398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).