N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C30H34N4O4 — CID 17274373

About N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 17274373) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• PubChem CID: 17274373
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• SMILES: CC1CCN(c2ccc(C(=O)Nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C30H34N4O4/c1-20-15-17-33(18-16-20)26-14-7-22(19-27(26)34(37)38)29(36)32-25-12-10-24(11-13-25)31-28(35)21-5-8-23(9-6-21)30(2,3)4/h5-14,19-20H,15-18H2,1-4H3,(H,31,35)(H,32,36)
• InChIKey: FCKZEEUTYWQKPK-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 104.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The IUPAC name of N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 17274373) is N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

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

The canonical SMILES for N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCN(c2ccc(C(=O)Nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The InChIKey is FCKZEEUTYWQKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-20-15-17-33(18-16-20)26-14-7-22(19-27(26)34(37)38)29(36)32-25-12-10-24(11-13-25)31-28(35)21-5-8-23(9-6-21)30(2,3)4/h5-14,19-20H,15-18H2,1-4H3,(H,31,35)(H,32,36).

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

N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 514.63 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 17274373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).