N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C27H26BrN5O5 — CID 3809543

About N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3809543) has the molecular formula C27H26BrN5O5 and a molecular weight of 580.44 g/mol. Its IUPAC name is N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 3809543
• Molecular Formula: C27H26BrN5O5
• Molecular Weight: 580.44 g/mol
• Exact Mass: 579.11
• IUPAC Name: N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cc([N+](=O)[O-])cc(Br)c2O)cc1
• InChI: InChI=1S/C27H26BrN5O5/c1-3-32(4-2)21-12-10-18(11-13-21)14-24(30-26(35)19-8-6-5-7-9-19)27(36)31-29-17-20-15-22(33(37)38)16-23(28)25(20)34/h5-17,34H,3-4H2,1-2H3,(H,30,35)(H,31,36)
• InChIKey: GTPVYTSRPFTIFM-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 137.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.44
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 3809543) is N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cc([N+](=O)[O-])cc(Br)c2O)cc1.

What is the InChIKey of N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GTPVYTSRPFTIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O5/c1-3-32(4-2)21-12-10-18(11-13-21)14-24(30-26(35)19-8-6-5-7-9-19)27(36)31-29-17-20-15-22(33(37)38)16-23(28)25(20)34/h5-17,34H,3-4H2,1-2H3,(H,30,35)(H,31,36).

What are the key properties of N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 580.44 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3809543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).