N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide

C23H23FN2O2 — CID 98883480

IUPACN-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide
SMILESC=CCN(Cc1ccccc1F)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C23H23FN2O2/c1-2-15-26(16-19-5-3-4-6-21(19)24)22(27)14-9-17-7-10-18(11-8-17)23(28)25-20-12-13-20/h2-11,14,20H,1,12-13,15-16H2,(H,25,28)/b14-9+
InChIKeyLCNIPGRDKDTZDQ-NTEUORMPSA-N
MW378.45 g/mol
LogP3.95
Rot. Bonds8

About N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide (PubChem CID 98883480) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide
PubChem CID98883480
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC NameN-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide
SMILESC=CCN(Cc1ccccc1F)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C23H23FN2O2/c1-2-15-26(16-19-5-3-4-6-21(19)24)22(27)14-9-17-7-10-18(11-8-17)23(28)25-20-12-13-20/h2-11,14,20H,1,12-13,15-16H2,(H,25,28)/b14-9+
InChIKeyLCNIPGRDKDTZDQ-NTEUORMPSA-N
XLogP3.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide
CID 55919861
4-N-cyclopropyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043298
N-cyclopropyl-4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]benzamide
CID 31829368
(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 19120021
N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide
CID 84571244
N-cyclopropyl-4-[(E)-3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxoprop-1-enyl]benzamide
CID 35746002
N-cyclopropyl-4-[[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]benzamide
CID 30891357
N-cyclopropyl-4-[(E)-3-[[2-(diethylamino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
CID 39640138
4-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35504342
(E)-N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 52726416
N-[2-(cyclopropylcarbamoylamino)ethyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 113054591
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide (CID 98883480) is N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide is C=CCN(Cc1ccccc1F)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is LCNIPGRDKDTZDQ-NTEUORMPSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-2-15-26(16-19-5-3-4-6-21(19)24)22(27)14-9-17-7-10-18(11-8-17)23(28)25-20-12-13-20/h2-11,14,20H,1,12-13,15-16H2,(H,25,28)/b14-9+.
What are the key properties of N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 378.45 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 98883480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).