1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide

C37H46ClN5O5 — CID 143795642

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 143795642) has the molecular formula C37H46ClN5O5 and a molecular weight of 676.26 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 143795642
• Molecular Formula: C37H46ClN5O5
• Molecular Weight: 676.26 g/mol
• Exact Mass: 675.32
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide
• SMILES: CCN(C(=O)Cc1ccc([N+](=O)[O-])c2ccccc12)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C37H46ClN5O5/c1-4-41(36(45)24-29-11-13-35(43(47)48)33-9-6-5-8-32(29)33)30-16-20-39(21-17-30)18-7-19-42(31-12-10-26(2)34(38)25-31)37(46)28-14-22-40(23-15-28)27(3)44/h5-6,8-13,25,28,30H,4,7,14-24H2,1-3H3
• InChIKey: GBUCPJOWUAPWLW-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 107.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.26
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 143795642) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide is CCN(C(=O)Cc1ccc([N+](=O)[O-])c2ccccc12)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is GBUCPJOWUAPWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN5O5/c1-4-41(36(45)24-29-11-13-35(43(47)48)33-9-6-5-8-32(29)33)30-16-20-39(21-17-30)18-7-19-42(31-12-10-26(2)34(38)25-31)37(46)28-14-22-40(23-15-28)27(3)44/h5-6,8-13,25,28,30H,4,7,14-24H2,1-3H3.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide?

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 676.26 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 143795642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).