4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide

C24H25ClN6O3 — CID 10184350

About 4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide

4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide (PubChem CID 10184350) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is 4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide
• PubChem CID: 10184350
• Molecular Formula: C24H25ClN6O3
• Molecular Weight: 480.96 g/mol
• Exact Mass: 480.17
• IUPAC Name: 4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide
• SMILES: CC(C)(Cc1ccccc1)C(/N=C(/Nc1cccnc1)N[N+](=O)[O-])NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H25ClN6O3/c1-24(2,15-17-7-4-3-5-8-17)22(28-21(32)18-10-12-19(25)13-11-18)29-23(30-31(33)34)27-20-9-6-14-26-16-20/h3-14,16,22H,15H2,1-2H3,(H,28,32)(H2,27,29,30)
• InChIKey: LEJATAVHADOAMR-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 121.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.96
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide?

The IUPAC name of 4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide (CID 10184350) is 4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide.

What is the SMILES notation for 4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide?

The canonical SMILES for 4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide is CC(C)(Cc1ccccc1)C(/N=C(/Nc1cccnc1)N[N+](=O)[O-])NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide?

The InChIKey is LEJATAVHADOAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c1-24(2,15-17-7-4-3-5-8-17)22(28-21(32)18-10-12-19(25)13-11-18)29-23(30-31(33)34)27-20-9-6-14-26-16-20/h3-14,16,22H,15H2,1-2H3,(H,28,32)(H2,27,29,30).

What are the key properties of 4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide?

4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide has a molecular weight of 480.96 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide is sourced from PubChem (CID 10184350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).