N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C25H25N3O5 — CID 20834470

IUPACN-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCCCCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25N3O5/c1-3-4-14-26-25(30)22(27-24(29)18-10-8-17(2)9-11-18)16-21-12-13-23(33-21)19-6-5-7-20(15-19)28(31)32/h5-13,15-16H,3-4,14H2,1-2H3,(H,26,30)(H,27,29)/b22-16-
InChIKeyFJZQXSRKIHMMPW-JWGURIENSA-N
MW447.49 g/mol
LogP4.85
Rot. Bonds9

About N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 20834470) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID20834470
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC NameN-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCCCCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25N3O5/c1-3-4-14-26-25(30)22(27-24(29)18-10-8-17(2)9-11-18)16-21-12-13-23(33-21)19-6-5-7-20(15-19)28(31)32/h5-13,15-16H,3-4,14H2,1-2H3,(H,26,30)(H,27,29)/b22-16-
InChIKeyFJZQXSRKIHMMPW-JWGURIENSA-N
XLogP4.85
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 2131805
4-methyl-N-[(E)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
CID 92923703
N-[3-(2-methylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3841509
N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3490681
N-[3-(tert-butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3095852
N-[(Z)-3-(dimethylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 2188248
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131892
3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 6996694
N-[(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6034178
N-[(Z)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxo-3-(propylamino)prop-1-en-2-yl]benzamide
CID 2131804
N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2926909

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 20834470) is N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is CCCCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is FJZQXSRKIHMMPW-JWGURIENSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-3-4-14-26-25(30)22(27-24(29)18-10-8-17(2)9-11-18)16-21-12-13-23(33-21)19-6-5-7-20(15-19)28(31)32/h5-13,15-16H,3-4,14H2,1-2H3,(H,26,30)(H,27,29)/b22-16-.
What are the key properties of N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 447.49 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 20834470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).