(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide

C20H19F2N3O3 — CID 55408629

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2nc3ccccc3n2C)ccc1OC(F)F
InChIInChI=1S/C20H19F2N3O3/c1-25-15-6-4-3-5-14(15)24-18(25)12-23-19(26)10-8-13-7-9-16(28-20(21)22)17(11-13)27-2/h3-11,20H,12H2,1-2H3,(H,23,26)/b10-8+
InChIKeyFPDCOVBAKHCMIL-CSKARUKUSA-N
MW387.39 g/mol
LogP3.51
Rot. Bonds7

About (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 55408629) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
PubChem CID55408629
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2nc3ccccc3n2C)ccc1OC(F)F
InChIInChI=1S/C20H19F2N3O3/c1-25-15-6-4-3-5-14(15)24-18(25)12-23-19(26)10-8-13-7-9-16(28-20(21)22)17(11-13)27-2/h3-11,20H,12H2,1-2H3,(H,23,26)/b10-8+
InChIKeyFPDCOVBAKHCMIL-CSKARUKUSA-N
XLogP3.51
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408547
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 26443945
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408526
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 4840051
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 86820704
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 103598301
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 56517524
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
CID 72687804
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 78769813

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide (CID 55408629) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2nc3ccccc3n2C)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is FPDCOVBAKHCMIL-CSKARUKUSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-25-15-6-4-3-5-14(15)24-18(25)12-23-19(26)10-8-13-7-9-16(28-20(21)22)17(11-13)27-2/h3-11,20H,12H2,1-2H3,(H,23,26)/b10-8+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 387.39 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 55408629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).