5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C31H44N4O4 — CID 3494735

About 5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 3494735) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is 5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 3494735
• Molecular Formula: C31H44N4O4
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.34
• IUPAC Name: 5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: CCOCCCNC(=O)c1cc(NC(=O)CCC2CCCC2)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C31H44N4O4/c1-3-39-22-8-17-32-31(37)26-23-25(33-30(36)16-13-24-9-4-5-10-24)14-15-27(26)34-18-20-35(21-19-34)28-11-6-7-12-29(28)38-2/h6-7,11-12,14-15,23-24H,3-5,8-10,13,16-22H2,1-2H3,(H,32,37)(H,33,36)
• InChIKey: DKSGNCJNZFNNLY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 3494735) is 5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for 5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for 5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is CCOCCCNC(=O)c1cc(NC(=O)CCC2CCCC2)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of 5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is DKSGNCJNZFNNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-3-39-22-8-17-32-31(37)26-23-25(33-30(36)16-13-24-9-4-5-10-24)14-15-27(26)34-18-20-35(21-19-34)28-11-6-7-12-29(28)38-2/h6-7,11-12,14-15,23-24H,3-5,8-10,13,16-22H2,1-2H3,(H,32,37)(H,33,36).

What are the key properties of 5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 536.72 g/mol, XLogP of 5.09, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-cyclopentylpropanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 3494735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).