(E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C22H26F2N2O3 — CID 46532496

IUPAC(E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCN(C)Cc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C22H26F2N2O3/c1-26(16-18-7-4-3-5-8-18)14-6-13-25-21(27)12-10-17-9-11-19(29-22(23)24)20(15-17)28-2/h3-5,7-12,15,22H,6,13-14,16H2,1-2H3,(H,25,27)/b12-10+
InChIKeyIXZOCNYAUPNOKD-ZRDIBKRKSA-N
MW404.46 g/mol
LogP3.95
Rot. Bonds11

About (E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 46532496) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is (E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID46532496
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCN(C)Cc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C22H26F2N2O3/c1-26(16-18-7-4-3-5-8-18)14-6-13-25-21(27)12-10-17-9-11-19(29-22(23)24)20(15-17)28-2/h3-5,7-12,15,22H,6,13-14,16H2,1-2H3,(H,25,27)/b12-10+
InChIKeyIXZOCNYAUPNOKD-ZRDIBKRKSA-N
XLogP3.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.95
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'}

Analyze (E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 78774345
(E)-N-[3-[benzyl(methyl)amino]propyl]-3-(3-fluorophenyl)prop-2-enamide
CID 46540605
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 18204069
(E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 127029428
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
CID 72687804
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78770386
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide
CID 55712971
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 39449474
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 46532496) is (E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCCCN(C)Cc2ccccc2)ccc1OC(F)F.
What is the InChIKey of (E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is IXZOCNYAUPNOKD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-26(16-18-7-4-3-5-8-18)14-6-13-25-21(27)12-10-17-9-11-19(29-22(23)24)20(15-17)28-2/h3-5,7-12,15,22H,6,13-14,16H2,1-2H3,(H,25,27)/b12-10+.
What are the key properties of (E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 404.46 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 46532496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).