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

C21H21F2N3O3 — CID 26443945

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCn2c(C)nc3ccccc32)ccc1OC(F)F
InChIInChI=1S/C21H21F2N3O3/c1-14-25-16-5-3-4-6-17(16)26(14)12-11-24-20(27)10-8-15-7-9-18(29-21(22)23)19(13-15)28-2/h3-10,13,21H,11-12H2,1-2H3,(H,24,27)/b10-8+
InChIKeyDYCRZDSMYQSJMZ-CSKARUKUSA-N
MW401.41 g/mol
LogP3.78
Rot. Bonds8

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

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide (PubChem CID 26443945) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
PubChem CID26443945
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCn2c(C)nc3ccccc32)ccc1OC(F)F
InChIInChI=1S/C21H21F2N3O3/c1-14-25-16-5-3-4-6-17(16)26(14)12-11-24-20(27)10-8-15-7-9-18(29-21(22)23)19(13-15)28-2/h3-10,13,21H,11-12H2,1-2H3,(H,24,27)/b10-8+
InChIKeyDYCRZDSMYQSJMZ-CSKARUKUSA-N
XLogP3.78
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.78
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-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408629
(E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 31266525
(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-(3-methylbutyl)prop-2-enamide
CID 2677238
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enamide
CID 71881679
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-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 86820704
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 18204069
(E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46532496
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
CID 72687804
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 55440681

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide (CID 26443945) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCCn2c(C)nc3ccccc32)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is DYCRZDSMYQSJMZ-CSKARUKUSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-14-25-16-5-3-4-6-17(16)26(14)12-11-24-20(27)10-8-15-7-9-18(29-21(22)23)19(13-15)28-2/h3-10,13,21H,11-12H2,1-2H3,(H,24,27)/b10-8+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 401.41 g/mol, XLogP of 3.78, 8 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-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 26443945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).