N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide

C31H35N3O5 — CID 23531313

About N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide

N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide (PubChem CID 23531313) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide
• PubChem CID: 23531313
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide
• SMILES: COc1ccc(CC2(C(=O)NC(C)Cc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4C)cc3)CCCC2)cc1
• InChI: InChI=1S/C31H35N3O5/c1-21-6-13-26(34(37)38)19-28(21)29(35)33-25-11-7-23(8-12-25)18-22(2)32-30(36)31(16-4-5-17-31)20-24-9-14-27(39-3)15-10-24/h6-15,19,22H,4-5,16-18,20H2,1-3H3,(H,32,36)(H,33,35)
• InChIKey: HXDWPZKEIVGCRO-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	6.01
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-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide?

The IUPAC name of N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide (CID 23531313) is N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide.

What is the SMILES notation for N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide?

The canonical SMILES for N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide is COc1ccc(CC2(C(=O)NC(C)Cc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4C)cc3)CCCC2)cc1.

What is the InChIKey of N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide?

The InChIKey is HXDWPZKEIVGCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-21-6-13-26(34(37)38)19-28(21)29(35)33-25-11-7-23(8-12-25)18-22(2)32-30(36)31(16-4-5-17-31)20-24-9-14-27(39-3)15-10-24/h6-15,19,22H,4-5,16-18,20H2,1-3H3,(H,32,36)(H,33,35).

What are the key properties of N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide?

N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide has a molecular weight of 529.64 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 23531313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).