N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C28H37N5O4 — CID 17335378

About N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 17335378) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• PubChem CID: 17335378
• Molecular Formula: C28H37N5O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.28
• IUPAC Name: N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• SMILES: CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)cc2)CC1
• InChI: InChI=1S/C28H37N5O4/c1-20(2)18-27(34)32-16-14-30(15-17-32)24-7-5-23(6-8-24)29-28(35)22-4-9-25(26(19-22)33(36)37)31-12-10-21(3)11-13-31/h4-9,19-21H,10-18H2,1-3H3,(H,29,35)
• InChIKey: WSWGUZJFMHRRPC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 99.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The IUPAC name of N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 17335378) is N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

What is the SMILES notation for N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The canonical SMILES for N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)cc2)CC1.

What is the InChIKey of N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The InChIKey is WSWGUZJFMHRRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-20(2)18-27(34)32-16-14-30(15-17-32)24-7-5-23(6-8-24)29-28(35)22-4-9-25(26(19-22)33(36)37)31-12-10-21(3)11-13-31/h4-9,19-21H,10-18H2,1-3H3,(H,29,35).

What are the key properties of N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 507.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 17335378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).