3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide

C22H24FN3O3 — CID 167238741

IUPAC3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)NC(c2oc3ccc(F)cc3c2C)C(C)C)c1
InChIInChI=1S/C22H24FN3O3/c1-12(2)19(20-13(3)17-11-15(23)8-9-18(17)29-20)26-22(28)25-16-7-5-6-14(10-16)21(27)24-4/h5-12,19H,1-4H3,(H,24,27)(H2,25,26,28)
InChIKeyQQDPXTXPTDFIIN-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.76
Rot. Bonds5

About 3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide

3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide (PubChem CID 167238741) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide
PubChem CID167238741
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)NC(c2oc3ccc(F)cc3c2C)C(C)C)c1
InChIInChI=1S/C22H24FN3O3/c1-12(2)19(20-13(3)17-11-15(23)8-9-18(17)29-20)26-22(28)25-16-7-5-6-14(10-16)21(27)24-4/h5-12,19H,1-4H3,(H,24,27)(H2,25,26,28)
InChIKeyQQDPXTXPTDFIIN-UHFFFAOYSA-N
XLogP4.76
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(methylamino)pyrimidin-5-yl]urea
CID 166532792
N-[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]acetamide
CID 166532288
1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
CID 170776391
1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
CID 170776461
1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea
CID 170776380
1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea
CID 170776355
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea
CID 166532367
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-imidazo[1,2-a]pyrimidin-6-ylurea
CID 166531972
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
CID 166532052
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea
CID 166532053
1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
CID 167238931
2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate
CID 175566541

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide?
The IUPAC name of 3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide (CID 167238741) is 3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide.
What is the SMILES notation for 3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide?
The canonical SMILES for 3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)NC(c2oc3ccc(F)cc3c2C)C(C)C)c1.
What is the InChIKey of 3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide?
The InChIKey is QQDPXTXPTDFIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-12(2)19(20-13(3)17-11-15(23)8-9-18(17)29-20)26-22(28)25-16-7-5-6-14(10-16)21(27)24-4/h5-12,19H,1-4H3,(H,24,27)(H2,25,26,28).
What are the key properties of 3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide?
3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide has a molecular weight of 397.45 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide is sourced from PubChem (CID 167238741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).