N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

C22H19BrN2O4 — CID 1352051

IUPACN-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCc1ccco1
InChIInChI=1S/C22H19BrN2O4/c1-28-20-7-3-2-6-18(20)21(26)25-19(13-15-8-10-16(23)11-9-15)22(27)24-14-17-5-4-12-29-17/h2-13H,14H2,1H3,(H,24,27)(H,25,26)/b19-13+
InChIKeyMTZMEICNLOEVPB-CPNJWEJPSA-N
MW455.31 g/mol
LogP4.14
Rot. Bonds7

About N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (PubChem CID 1352051) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
PubChem CID1352051
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC NameN-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCc1ccco1
InChIInChI=1S/C22H19BrN2O4/c1-28-20-7-3-2-6-18(20)21(26)25-19(13-15-8-10-16(23)11-9-15)22(27)24-14-17-5-4-12-29-17/h2-13H,14H2,1H3,(H,24,27)(H,25,26)/b19-13+
InChIKeyMTZMEICNLOEVPB-CPNJWEJPSA-N
XLogP4.14
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.14
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-[1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1107561
2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate
CID 2270494
2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1327985
4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2888643
N-[(Z)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7262071
N-[(Z)-3-(furan-2-ylmethylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 5441739
N-[3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 1100468
N-[(Z)-1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 7454304
N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2270670
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1097351
4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908003
N-[1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2872946

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (CID 1352051) is N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCc1ccco1.
What is the InChIKey of N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The InChIKey is MTZMEICNLOEVPB-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c1-28-20-7-3-2-6-18(20)21(26)25-19(13-15-8-10-16(23)11-9-15)22(27)24-14-17-5-4-12-29-17/h2-13H,14H2,1H3,(H,24,27)(H,25,26)/b19-13+.
What are the key properties of N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide has a molecular weight of 455.31 g/mol, XLogP of 4.14, 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-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 1352051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).