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

C21H17N3O5 — CID 1091225

IUPACN-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCc1ccco1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H17N3O5/c25-20(16-5-2-1-3-6-16)23-19(21(26)22-14-18-7-4-12-29-18)13-15-8-10-17(11-9-15)24(27)28/h1-13H,14H2,(H,22,26)(H,23,25)
InChIKeySTOWUFDQHXXKKB-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.28
Rot. Bonds7

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

N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1091225) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1091225
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC NameN-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCc1ccco1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H17N3O5/c25-20(16-5-2-1-3-6-16)23-19(21(26)22-14-18-7-4-12-29-18)13-15-8-10-17(11-9-15)24(27)28/h1-13H,14H2,(H,22,26)(H,23,25)
InChIKeySTOWUFDQHXXKKB-UHFFFAOYSA-N
XLogP3.28
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 124657321
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057687
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1097351
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-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2270670
N-[1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1107561
4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908603
2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate
CID 7007049
N-[1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2872946
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 1091225) is N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCc1ccco1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is STOWUFDQHXXKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c25-20(16-5-2-1-3-6-16)23-19(21(26)22-14-18-7-4-12-29-18)13-15-8-10-17(11-9-15)24(27)28/h1-13H,14H2,(H,22,26)(H,23,25).
What are the key properties of N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 391.38 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1091225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).