(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide

C18H22F2N3O2+ — CID 2314263

IUPAC(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide
SMILESCN(C(=O)/C(C#N)=C/c1ccc(OC(F)F)cc1)C1CC[NH+](C)CC1
InChIInChI=1S/C18H21F2N3O2/c1-22-9-7-15(8-10-22)23(2)17(24)14(12-21)11-13-3-5-16(6-4-13)25-18(19)20/h3-6,11,15,18H,7-10H2,1-2H3/p+1/b14-11+
InChIKeyFHFVYDORPQGKJV-SDNWHVSQSA-O
MW350.39 g/mol
LogP1.33
Rot. Bonds5

About (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide

(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide (PubChem CID 2314263) has the molecular formula C18H22F2N3O2+ and a molecular weight of 350.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide
PubChem CID2314263
Molecular FormulaC18H22F2N3O2+
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Name(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide
SMILESCN(C(=O)/C(C#N)=C/c1ccc(OC(F)F)cc1)C1CC[NH+](C)CC1
InChIInChI=1S/C18H21F2N3O2/c1-22-9-7-15(8-10-22)23(2)17(24)14(12-21)11-13-3-5-16(6-4-13)25-18(19)20/h3-6,11,15,18H,7-10H2,1-2H3/p+1/b14-11+
InChIKeyFHFVYDORPQGKJV-SDNWHVSQSA-O
XLogP1.33
TPSA57.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N,N-diethylprop-2-enamide
CID 2314698
3-(difluoromethoxy)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)benzamide
CID 7428120
2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide
CID 5070292
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176
ethyl 4-[2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4806301
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880674
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 8934485
(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 801668
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2471251
2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide
CID 3645175
N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 4571725

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide (CID 2314263) is (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide is CN(C(=O)/C(C#N)=C/c1ccc(OC(F)F)cc1)C1CC[NH+](C)CC1.
What is the InChIKey of (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide?
The InChIKey is FHFVYDORPQGKJV-SDNWHVSQSA-O. The full InChI is InChI=1S/C18H21F2N3O2/c1-22-9-7-15(8-10-22)23(2)17(24)14(12-21)11-13-3-5-16(6-4-13)25-18(19)20/h3-6,11,15,18H,7-10H2,1-2H3/p+1/b14-11+.
What are the key properties of (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide?
(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide has a molecular weight of 350.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)prop-2-enamide is sourced from PubChem (CID 2314263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).