3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide

C20H29F3N2O3 — CID 55712971

IUPAC3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCCCN(C)CC(F)(F)F)ccc1OCC(C)C
InChIInChI=1S/C20H29F3N2O3/c1-15(2)13-28-17-8-6-16(12-18(17)27-4)7-9-19(26)24-10-5-11-25(3)14-20(21,22)23/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H,24,26)
InChIKeySQDUKRTTXRESGK-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.74
Rot. Bonds11

About 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide

3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide (PubChem CID 55712971) has the molecular formula C20H29F3N2O3 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide
PubChem CID55712971
Molecular FormulaC20H29F3N2O3
Molecular Weight402.46 g/mol
Exact Mass402.21
IUPAC Name3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCCCN(C)CC(F)(F)F)ccc1OCC(C)C
InChIInChI=1S/C20H29F3N2O3/c1-15(2)13-28-17-8-6-16(12-18(17)27-4)7-9-19(26)24-10-5-11-25(3)14-20(21,22)23/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H,24,26)
InChIKeySQDUKRTTXRESGK-UHFFFAOYSA-N
XLogP3.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.74
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-(2,4-dimethoxyphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide
CID 46481946
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 8713243
(E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46532496
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 43008208
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
(2S)-N-ethyl-2-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 8751665
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 39449474
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide?
The IUPAC name of 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide (CID 55712971) is 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide.
What is the SMILES notation for 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide?
The canonical SMILES for 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide is COc1cc(C=CC(=O)NCCCN(C)CC(F)(F)F)ccc1OCC(C)C.
What is the InChIKey of 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide?
The InChIKey is SQDUKRTTXRESGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O3/c1-15(2)13-28-17-8-6-16(12-18(17)27-4)7-9-19(26)24-10-5-11-25(3)14-20(21,22)23/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H,24,26).
What are the key properties of 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide?
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide has a molecular weight of 402.46 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide is sourced from PubChem (CID 55712971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).