2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide

C32H28Cl2N6O3 — CID 130230343

About 2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide

2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide (PubChem CID 130230343) has the molecular formula C32H28Cl2N6O3 and a molecular weight of 615.52 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide
• PubChem CID: 130230343
• Molecular Formula: C32H28Cl2N6O3
• Molecular Weight: 615.52 g/mol
• Exact Mass: 614.16
• IUPAC Name: 2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide
• SMILES: CN(C)c1ccc2nc(-c3cc(NC(=O)c4ccc(CNc5ccc(/C=C/C(=O)NO)cc5)cc4Cl)ccc3Cl)[nH]c2c1
• InChI: InChI=1S/C32H28Cl2N6O3/c1-40(2)23-10-13-28-29(17-23)38-31(37-28)25-16-22(9-12-26(25)33)36-32(42)24-11-5-20(15-27(24)34)18-35-21-7-3-19(4-8-21)6-14-30(41)39-43/h3-17,35,43H,18H2,1-2H3,(H,36,42)(H,37,38)(H,39,41)/b14-6+
• InChIKey: UWLLFLINMYIWFG-MKMNVTDBSA-N
• XLogP: 6.99
• TPSA: 122.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.52
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide?

The IUPAC name of 2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide (CID 130230343) is 2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide?

The canonical SMILES for 2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide is CN(C)c1ccc2nc(-c3cc(NC(=O)c4ccc(CNc5ccc(/C=C/C(=O)NO)cc5)cc4Cl)ccc3Cl)[nH]c2c1.

What is the InChIKey of 2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide?

The InChIKey is UWLLFLINMYIWFG-MKMNVTDBSA-N. The full InChI is InChI=1S/C32H28Cl2N6O3/c1-40(2)23-10-13-28-29(17-23)38-31(37-28)25-16-22(9-12-26(25)33)36-32(42)24-11-5-20(15-27(24)34)18-35-21-7-3-19(4-8-21)6-14-30(41)39-43/h3-17,35,43H,18H2,1-2H3,(H,36,42)(H,37,38)(H,39,41)/b14-6+.

What are the key properties of 2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide?

2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide has a molecular weight of 615.52 g/mol, XLogP of 6.99, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide is sourced from PubChem (CID 130230343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).