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

C19H17F2N3O3 — CID 78811558

IUPACN-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(C=CC(=O)NCc2nc3ccccc3[nH]2)c1OC(F)F
InChIInChI=1S/C19H17F2N3O3/c1-26-15-8-4-5-12(18(15)27-19(20)21)9-10-17(25)22-11-16-23-13-6-2-3-7-14(13)24-16/h2-10,19H,11H2,1H3,(H,22,25)(H,23,24)
InChIKeySLKDWIXVBRQISD-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.50
Rot. Bonds7

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

N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 78811558) has the molecular formula C19H17F2N3O3 and a molecular weight of 373.36 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID78811558
Molecular FormulaC19H17F2N3O3
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(C=CC(=O)NCc2nc3ccccc3[nH]2)c1OC(F)F
InChIInChI=1S/C19H17F2N3O3/c1-26-15-8-4-5-12(18(15)27-19(20)21)9-10-17(25)22-11-16-23-13-6-2-3-7-14(13)24-16/h2-10,19H,11H2,1H3,(H,22,25)(H,23,24)
InChIKeySLKDWIXVBRQISD-UHFFFAOYSA-N
XLogP3.50
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.50
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

(E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 43020818
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 35852471
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550
N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 78769813
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052807
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18086806
N-(1H-benzimidazol-2-ylmethyl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 51143916
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 51204733
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide
CID 24509057
(E)-N-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2583795
N-(1H-benzimidazol-2-ylmethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 78910043
(E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide
CID 71627908

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 78811558) is N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cccc(C=CC(=O)NCc2nc3ccccc3[nH]2)c1OC(F)F.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is SLKDWIXVBRQISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3/c1-26-15-8-4-5-12(18(15)27-19(20)21)9-10-17(25)22-11-16-23-13-6-2-3-7-14(13)24-16/h2-10,19H,11H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 373.36 g/mol, XLogP of 3.50, 7 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-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 78811558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).