N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide

C20H19F2N3O3 — CID 78769813

IUPACN-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
SMILESCCOc1cc(C=CC(=O)NCc2nc3ccccc3[nH]2)ccc1OC(F)F
InChIInChI=1S/C20H19F2N3O3/c1-2-27-17-11-13(7-9-16(17)28-20(21)22)8-10-19(26)23-12-18-24-14-5-3-4-6-15(14)25-18/h3-11,20H,2,12H2,1H3,(H,23,26)(H,24,25)
InChIKeyWGWHTBRSPHFXNQ-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.89
Rot. Bonds8

About N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide

N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide (PubChem CID 78769813) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
PubChem CID78769813
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
SMILESCCOc1cc(C=CC(=O)NCc2nc3ccccc3[nH]2)ccc1OC(F)F
InChIInChI=1S/C20H19F2N3O3/c1-2-27-17-11-13(7-9-16(17)28-20(21)22)8-10-19(26)23-12-18-24-14-5-3-4-6-15(14)25-18/h3-11,20H,2,12H2,1H3,(H,23,26)(H,24,25)
InChIKeyWGWHTBRSPHFXNQ-UHFFFAOYSA-N
XLogP3.89
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 78769846
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 31130752
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide
CID 37157625
N-(1H-benzimidazol-2-ylmethyl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 51143916
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438
(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 39573134
N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78811558
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
CID 55594874
(E)-N-(benzimidazol-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 34333370
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide
CID 55748178
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide (CID 78769813) is N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide is CCOc1cc(C=CC(=O)NCc2nc3ccccc3[nH]2)ccc1OC(F)F.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide?
The InChIKey is WGWHTBRSPHFXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-2-27-17-11-13(7-9-16(17)28-20(21)22)8-10-19(26)23-12-18-24-14-5-3-4-6-15(14)25-18/h3-11,20H,2,12H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide?
N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide has a molecular weight of 387.39 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide is sourced from PubChem (CID 78769813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).