(E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide

C21H25FN2O — CID 110440843

IUPAC(E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide
SMILESCN(C)c1ccc(/C=C/C(=O)NCC(C)(C)c2ccccc2F)cc1
InChIInChI=1S/C21H25FN2O/c1-21(2,18-7-5-6-8-19(18)22)15-23-20(25)14-11-16-9-12-17(13-10-16)24(3)4/h5-14H,15H2,1-4H3,(H,23,25)/b14-11+
InChIKeyICEOKGOTXUITMH-SDNWHVSQSA-N
MW340.44 g/mol
LogP4.00
Rot. Bonds6

About (E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide

(E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide (PubChem CID 110440843) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide
PubChem CID110440843
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide
SMILESCN(C)c1ccc(/C=C/C(=O)NCC(C)(C)c2ccccc2F)cc1
InChIInChI=1S/C21H25FN2O/c1-21(2,18-7-5-6-8-19(18)22)15-23-20(25)14-11-16-9-12-17(13-10-16)24(3)4/h5-14H,15H2,1-4H3,(H,23,25)/b14-11+
InChIKeyICEOKGOTXUITMH-SDNWHVSQSA-N
XLogP4.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 115427323
3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide
CID 73010677
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
N-[2-(2-fluorophenyl)-2-methylpropyl]-3-methylbutanamide
CID 110442195
N-[2-(2-fluorophenyl)-2-methylpropyl]azetidine-3-carboxamide
CID 115159146
N-[2-(2-fluorophenyl)-2-methylpropyl]-4-(methylamino)butanamide;hydrochloride
CID 119766073
1-[(4-fluorophenyl)methyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea
CID 60614116
2-amino-N-[2-(2-fluorophenyl)-2-methylpropyl]-2-phenylpropanamide
CID 120591195
(E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90599191
4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300734
2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid
CID 77061287
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9033840

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide (CID 110440843) is (E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide is CN(C)c1ccc(/C=C/C(=O)NCC(C)(C)c2ccccc2F)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide?
The InChIKey is ICEOKGOTXUITMH-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-21(2,18-7-5-6-8-19(18)22)15-23-20(25)14-11-16-9-12-17(13-10-16)24(3)4/h5-14H,15H2,1-4H3,(H,23,25)/b14-11+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide?
(E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide has a molecular weight of 340.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide is sourced from PubChem (CID 110440843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).