N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C24H24FN3O3 — CID 103599453

IUPACN-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)C(CNC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C24H24FN3O3/c1-28(2)22(18-10-6-11-19(25)14-18)16-26-24(30)21(15-20-12-7-13-31-20)27-23(29)17-8-4-3-5-9-17/h3-15,22H,16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyZRRNEHUTKJZEED-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.61
Rot. Bonds8

About N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 103599453) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID103599453
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC NameN-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)C(CNC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C24H24FN3O3/c1-28(2)22(18-10-6-11-19(25)14-18)16-26-24(30)21(15-20-12-7-13-31-20)27-23(29)17-8-4-3-5-9-17/h3-15,22H,16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyZRRNEHUTKJZEED-UHFFFAOYSA-N
XLogP3.61
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(furan-2-yl)-3-oxo-3-(2-phenylpropylamino)prop-1-en-2-yl]benzamide
CID 133218762
N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3821366
N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 100586118
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(2-phenylpropylamino)prop-1-en-2-yl]-4-methylbenzamide
CID 133218765
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]prop-1-en-2-yl]benzamide
CID 86942258
3-[[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 86942349
N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3092968
N-[(E)-1-(furan-2-yl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2063946
N-[(Z)-1-(furan-2-yl)-3-(4-methylpentylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 86942346
N-[(E)-1-(furan-2-yl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 5344061
N-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148
N-[1-(furan-2-yl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873413

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 103599453) is N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is CN(C)C(CNC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)c1cccc(F)c1.
What is the InChIKey of N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ZRRNEHUTKJZEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-28(2)22(18-10-6-11-19(25)14-18)16-26-24(30)21(15-20-12-7-13-31-20)27-23(29)17-8-4-3-5-9-17/h3-15,22H,16H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 421.47 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 103599453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).