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

C28H30N4O5 — CID 46496987

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

4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46496987) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 46496987
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: 4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCCCOc1ccc(C(=O)N/C(=C/c2ccc(N(C)C)cc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C28H30N4O5/c1-4-5-17-37-25-15-11-21(12-16-25)27(33)30-26(18-20-9-13-23(14-10-20)31(2)3)28(34)29-22-7-6-8-24(19-22)32(35)36/h6-16,18-19H,4-5,17H2,1-3H3,(H,29,34)(H,30,33)/b26-18+
• InChIKey: YVWSMFWVUGLLRQ-NLRVBDNBSA-N
• XLogP: 5.25
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of 4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 46496987) is 4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for 4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for 4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide is CCCCOc1ccc(C(=O)N/C(=C/c2ccc(N(C)C)cc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is YVWSMFWVUGLLRQ-NLRVBDNBSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-4-5-17-37-25-15-11-21(12-16-25)27(33)30-26(18-20-9-13-23(14-10-20)31(2)3)28(34)29-22-7-6-8-24(19-22)32(35)36/h6-16,18-19H,4-5,17H2,1-3H3,(H,29,34)(H,30,33)/b26-18+.

What are the key properties of 4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide?

4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 502.57 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46496987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).