N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide

C32H35ClN6O6 — CID 66695763

About N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide

N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide (PubChem CID 66695763) has the molecular formula C32H35ClN6O6 and a molecular weight of 635.12 g/mol. Its IUPAC name is N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide
• PubChem CID: 66695763
• Molecular Formula: C32H35ClN6O6
• Molecular Weight: 635.12 g/mol
• Exact Mass: 634.23
• IUPAC Name: N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide
• SMILES: CCOC1=CC=CCC1c1noc(C)c1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N(C)C)cc3)c([N+](=O)[O-])cc2Cl)CC1
• InChI: InChI=1S/C32H35ClN6O6/c1-5-44-28-9-7-6-8-23(28)30-29(20(2)45-35-30)32(41)38-16-14-37(15-17-38)26-19-25(27(39(42)43)18-24(26)33)34-31(40)21-10-12-22(13-11-21)36(3)4/h6-7,9-13,18-19,23H,5,8,14-17H2,1-4H3,(H,34,40)
• InChIKey: YHIOUXXWXOHRFY-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 134.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.12
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide?

The IUPAC name of N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide (CID 66695763) is N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide.

What is the SMILES notation for N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide?

The canonical SMILES for N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide is CCOC1=CC=CCC1c1noc(C)c1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N(C)C)cc3)c([N+](=O)[O-])cc2Cl)CC1.

What is the InChIKey of N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide?

The InChIKey is YHIOUXXWXOHRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN6O6/c1-5-44-28-9-7-6-8-23(28)30-29(20(2)45-35-30)32(41)38-16-14-37(15-17-38)26-19-25(27(39(42)43)18-24(26)33)34-31(40)21-10-12-22(13-11-21)36(3)4/h6-7,9-13,18-19,23H,5,8,14-17H2,1-4H3,(H,34,40).

What are the key properties of N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide?

N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide has a molecular weight of 635.12 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 66695763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).