(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide

C20H28F2N2O3 — CID 55980532

IUPAC(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCC(C)CN2CCCCC2)c1OC(F)F
InChIInChI=1S/C20H28F2N2O3/c1-15(14-24-11-4-3-5-12-24)13-23-18(25)10-9-16-7-6-8-17(26-2)19(16)27-20(21)22/h6-10,15,20H,3-5,11-14H2,1-2H3,(H,23,25)/b10-9+
InChIKeyKMWCDAPUWFXCSR-MDZDMXLPSA-N
MW382.45 g/mol
LogP3.55
Rot. Bonds9

About (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide (PubChem CID 55980532) has the molecular formula C20H28F2N2O3 and a molecular weight of 382.45 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
PubChem CID55980532
Molecular FormulaC20H28F2N2O3
Molecular Weight382.45 g/mol
Exact Mass382.21
IUPAC Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCC(C)CN2CCCCC2)c1OC(F)F
InChIInChI=1S/C20H28F2N2O3/c1-15(14-24-11-4-3-5-12-24)13-23-18(25)10-9-16-7-6-8-17(26-2)19(16)27-20(21)22/h6-10,15,20H,3-5,11-14H2,1-2H3,(H,23,25)/b10-9+
InChIKeyKMWCDAPUWFXCSR-MDZDMXLPSA-N
XLogP3.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide
CID 94550209
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 51204733
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 35852471
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18086806
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047
2,3,4-trimethoxy-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 55980283
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 60599243
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052807
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9211014
(E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 87025920
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide
CID 55749846

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide (CID 55980532) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide is COc1cccc(/C=C/C(=O)NCC(C)CN2CCCCC2)c1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide?
The InChIKey is KMWCDAPUWFXCSR-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H28F2N2O3/c1-15(14-24-11-4-3-5-12-24)13-23-18(25)10-9-16-7-6-8-17(26-2)19(16)27-20(21)22/h6-10,15,20H,3-5,11-14H2,1-2H3,(H,23,25)/b10-9+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide has a molecular weight of 382.45 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 55980532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).