4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C25H25N3O5 — CID 45053517

IUPAC4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C25H25N3O5/c1-16(2)15-26-25(30)21(27-24(29)18-10-8-17(3)9-11-18)14-19-12-13-23(33-19)20-6-4-5-7-22(20)28(31)32/h4-14,16H,15H2,1-3H3,(H,26,30)(H,27,29)/b21-14-
InChIKeyAVWHCELVKJARDM-STZFKDTASA-N
MW447.49 g/mol
LogP4.71
Rot. Bonds8

About 4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 45053517) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID45053517
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C25H25N3O5/c1-16(2)15-26-25(30)21(27-24(29)18-10-8-17(3)9-11-18)14-19-12-13-23(33-19)20-6-4-5-7-22(20)28(31)32/h4-14,16H,15H2,1-3H3,(H,26,30)(H,27,29)/b21-14-
InChIKeyAVWHCELVKJARDM-STZFKDTASA-N
XLogP4.71
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.71
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-[(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
N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3477617
N-[3-(2-methylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3841509
N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6514490
4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3871088
N-[(E)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 5442664
N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 20834470
N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 2131805
4-methoxy-N-[(E)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 1319024
(Z)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 820959
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 22299403

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 45053517) is 4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCC(C)C)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AVWHCELVKJARDM-STZFKDTASA-N. The full InChI is InChI=1S/C25H25N3O5/c1-16(2)15-26-25(30)21(27-24(29)18-10-8-17(3)9-11-18)14-19-12-13-23(33-19)20-6-4-5-7-22(20)28(31)32/h4-14,16H,15H2,1-3H3,(H,26,30)(H,27,29)/b21-14-.
What are the key properties of 4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 447.49 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 45053517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).