N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C25H31F3N2O3 — CID 70145793

IUPACN-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCN(CCC)CCOc1cc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)ccc1OC
InChIInChI=1S/C25H31F3N2O3/c1-4-13-30(14-5-2)15-16-33-23-18-21(10-11-22(23)32-3)29-24(31)12-9-19-7-6-8-20(17-19)25(26,27)28/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,29,31)
InChIKeyJWQAQZROXSJMCS-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.87
Rot. Bonds12

About N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 70145793) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID70145793
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC NameN-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCN(CCC)CCOc1cc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)ccc1OC
InChIInChI=1S/C25H31F3N2O3/c1-4-13-30(14-5-2)15-16-33-23-18-21(10-11-22(23)32-3)29-24(31)12-9-19-7-6-8-20(17-19)25(26,27)28/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,29,31)
InChIKeyJWQAQZROXSJMCS-UHFFFAOYSA-N
XLogP5.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.87
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

N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70147305
3-(3-methoxy-4-propoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3477866
3-(2-chlorophenyl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70144077
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 55643488
(E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 70143148
N-[3-[3-(dipropylamino)propoxy]-4-methoxyphenyl]-3-(4-propylphenyl)prop-2-enamide
CID 70145513
3-(2,4-dichlorophenyl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143968
3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143434
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 45376474
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
N-(2-methoxyphenyl)-4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzamide
CID 2349234
(E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143460

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 70145793) is N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCCN(CCC)CCOc1cc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)ccc1OC.
What is the InChIKey of N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is JWQAQZROXSJMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-4-13-30(14-5-2)15-16-33-23-18-21(10-11-22(23)32-3)29-24(31)12-9-19-7-6-8-20(17-19)25(26,27)28/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,29,31).
What are the key properties of N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 464.53 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70145793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).