3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide

C20H28F2N2O — CID 54183344

IUPAC3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCC1CCC(N(CCN(C)C)C(=O)C=Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H28F2N2O/c1-15-4-8-17(9-5-15)24(13-12-23(2)3)20(25)11-7-16-6-10-18(21)19(22)14-16/h6-7,10-11,14-15,17H,4-5,8-9,12-13H2,1-3H3
InChIKeyPDKFJLJSSIVWQI-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.95
Rot. Bonds6

About 3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide

3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide (PubChem CID 54183344) has the molecular formula C20H28F2N2O and a molecular weight of 350.45 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
PubChem CID54183344
Molecular FormulaC20H28F2N2O
Molecular Weight350.45 g/mol
Exact Mass350.22
IUPAC Name3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCC1CCC(N(CCN(C)C)C(=O)C=Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H28F2N2O/c1-15-4-8-17(9-5-15)24(13-12-23(2)3)20(25)11-7-16-6-10-18(21)19(22)14-16/h6-7,10-11,14-15,17H,4-5,8-9,12-13H2,1-3H3
InChIKeyPDKFJLJSSIVWQI-UHFFFAOYSA-N
XLogP3.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide (CID 54183344) is 3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide is CC1CCC(N(CCN(C)C)C(=O)C=Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide?
The InChIKey is PDKFJLJSSIVWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O/c1-15-4-8-17(9-5-15)24(13-12-23(2)3)20(25)11-7-16-6-10-18(21)19(22)14-16/h6-7,10-11,14-15,17H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide?
3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide has a molecular weight of 350.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 54183344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).