2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide

C21H22F2N4O2 — CID 139419413

IUPAC2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc2nc(Nc3ccc(CC(C)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C21H22F2N4O2/c1-3-10-24-19(28)13-29-16-8-9-17-18(11-16)27-20(26-17)25-15-6-4-14(5-7-15)12-21(2,22)23/h3-9,11H,1,10,12-13H2,2H3,(H,24,28)(H2,25,26,27)
InChIKeyJFEYAILITCYZAL-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.19
Rot. Bonds9

About 2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide

2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide (PubChem CID 139419413) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide
PubChem CID139419413
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc2nc(Nc3ccc(CC(C)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C21H22F2N4O2/c1-3-10-24-19(28)13-29-16-8-9-17-18(11-16)27-20(26-17)25-15-6-4-14(5-7-15)12-21(2,22)23/h3-9,11H,1,10,12-13H2,2H3,(H,24,28)(H2,25,26,27)
InChIKeyJFEYAILITCYZAL-UHFFFAOYSA-N
XLogP4.19
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]oxy]acetamide
CID 144901895
N-[2-chloro-5-(difluoromethyl)phenyl]-2-[[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]oxy]acetamide
CID 123852648
6-ethoxy-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 50878343
3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid
CID 50878352
4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
CID 145066753
methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate
CID 123680659
2-(3-ethylphenoxy)-N-prop-2-enylacetamide
CID 19177242
4-[[2-(4-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 22040656
2-(3-methoxyphenoxy)-N-prop-2-enylacetamide
CID 19204009
2-(3-iodophenoxy)-N-prop-2-enylacetamide
CID 60626724
2-[4-(2-aminopropyl)phenoxy]-N-prop-2-enylacetamide
CID 54930522
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide (CID 139419413) is 2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide is C=CCNC(=O)COc1ccc2nc(Nc3ccc(CC(C)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide?
The InChIKey is JFEYAILITCYZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-3-10-24-19(28)13-29-16-8-9-17-18(11-16)27-20(26-17)25-15-6-4-14(5-7-15)12-21(2,22)23/h3-9,11H,1,10,12-13H2,2H3,(H,24,28)(H2,25,26,27).
What are the key properties of 2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide?
2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide has a molecular weight of 400.43 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2,2-difluoropropyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-prop-2-enylacetamide is sourced from PubChem (CID 139419413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).