N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide

C28H37N5O5 — CID 10208373

About N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide

N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide (PubChem CID 10208373) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
• PubChem CID: 10208373
• Molecular Formula: C28H37N5O5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
• SMILES: CC(C)CC(C)NCCNC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H37N5O5/c1-19(2)16-20(3)29-12-13-30-27(34)21-8-9-25(26(17-21)33(36)37)31-14-10-23(11-15-31)32-24-7-5-4-6-22(24)18-38-28(32)35/h4-9,17,19-20,23,29H,10-16,18H2,1-3H3,(H,30,34)
• InChIKey: NXYAHGVROJNIIF-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 117.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?

The IUPAC name of N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide (CID 10208373) is N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide.

What is the SMILES notation for N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?

The canonical SMILES for N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide is CC(C)CC(C)NCCNC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?

The InChIKey is NXYAHGVROJNIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-19(2)16-20(3)29-12-13-30-27(34)21-8-9-25(26(17-21)33(36)37)31-14-10-23(11-15-31)32-24-7-5-4-6-22(24)18-38-28(32)35/h4-9,17,19-20,23,29H,10-16,18H2,1-3H3,(H,30,34).

What are the key properties of N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?

N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide has a molecular weight of 523.63 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide is sourced from PubChem (CID 10208373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).