N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide

C23H23N3O3 — CID 1097351

IUPACN-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C23H23N3O3/c1-26(2)19-12-10-17(11-13-19)15-21(23(28)24-16-20-9-6-14-29-20)25-22(27)18-7-4-3-5-8-18/h3-15H,16H2,1-2H3,(H,24,28)(H,25,27)/b21-15+
InChIKeyIRHCZUWBHWAROW-RCCKNPSSSA-N
MW389.46 g/mol
LogP3.43
Rot. Bonds7

About N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1097351) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1097351
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC NameN-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C23H23N3O3/c1-26(2)19-12-10-17(11-13-19)15-21(23(28)24-16-20-9-6-14-29-20)25-22(27)18-7-4-3-5-8-18/h3-15H,16H2,1-2H3,(H,24,28)(H,25,27)/b21-15+
InChIKeyIRHCZUWBHWAROW-RCCKNPSSSA-N
XLogP3.43
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2872946
N-[3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 1100468
N-[(Z)-3-(furan-2-ylmethylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 5441739
N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1091225
N-[1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1107561
N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2270670
N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 3093528
2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate
CID 7032257
N-[(Z)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7262071
N-[(Z)-1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 7454304
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 6248371
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3648747

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 1097351) is N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccco2)cc1.
What is the InChIKey of N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is IRHCZUWBHWAROW-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-26(2)19-12-10-17(11-13-19)15-21(23(28)24-16-20-9-6-14-29-20)25-22(27)18-7-4-3-5-8-18/h3-15H,16H2,1-2H3,(H,24,28)(H,25,27)/b21-15+.
What are the key properties of N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 389.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1097351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).