(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide

C20H26F2N2O4 — CID 94550209

IUPAC(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCCCN2CCCCCC2=O)c1OC(F)F
InChIInChI=1S/C20H26F2N2O4/c1-27-16-8-5-7-15(19(16)28-20(21)22)10-11-17(25)23-12-6-14-24-13-4-2-3-9-18(24)26/h5,7-8,10-11,20H,2-4,6,9,12-14H2,1H3,(H,23,25)/b11-10+
InChIKeyODGSIURFRZIZQT-ZHACJKMWSA-N
MW396.43 g/mol
LogP3.22
Rot. Bonds9

About (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide (PubChem CID 94550209) has the molecular formula C20H26F2N2O4 and a molecular weight of 396.43 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide
PubChem CID94550209
Molecular FormulaC20H26F2N2O4
Molecular Weight396.43 g/mol
Exact Mass396.19
IUPAC Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCCCN2CCCCCC2=O)c1OC(F)F
InChIInChI=1S/C20H26F2N2O4/c1-27-16-8-5-7-15(19(16)28-20(21)22)10-11-17(25)23-12-6-14-24-13-4-2-3-9-18(24)26/h5,7-8,10-11,20H,2-4,6,9,12-14H2,1H3,(H,23,25)/b11-10+
InChIKeyODGSIURFRZIZQT-ZHACJKMWSA-N
XLogP3.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 39888645
2-(difluoromethoxy)-3-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 78777512
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide
CID 55749846
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980532
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9211014
2-methoxy-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802433
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 31368150
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 35852471
(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
3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 91607567
3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide
CID 78871206

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide (CID 94550209) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide is COc1cccc(/C=C/C(=O)NCCCN2CCCCCC2=O)c1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide?
The InChIKey is ODGSIURFRZIZQT-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H26F2N2O4/c1-27-16-8-5-7-15(19(16)28-20(21)22)10-11-17(25)23-12-6-14-24-13-4-2-3-9-18(24)26/h5,7-8,10-11,20H,2-4,6,9,12-14H2,1H3,(H,23,25)/b11-10+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide has a molecular weight of 396.43 g/mol, XLogP of 3.22, 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-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 94550209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).