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

C32H41N5O4 — CID 42662088

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

N-(3-ethoxypropyl)-5-[(2-ethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 42662088) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-5-[(2-ethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-(3-ethoxypropyl)-5-[(2-ethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 42662088
• Molecular Formula: C32H41N5O4
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.32
• IUPAC Name: N-(3-ethoxypropyl)-5-[(2-ethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: CCOCCCNC(=O)c1cc(NC(=O)Nc2ccccc2CC)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C32H41N5O4/c1-4-24-11-6-7-12-27(24)35-32(39)34-25-15-16-28(26(23-25)31(38)33-17-10-22-41-5-2)36-18-20-37(21-19-36)29-13-8-9-14-30(29)40-3/h6-9,11-16,23H,4-5,10,17-22H2,1-3H3,(H,33,38)(H2,34,35,39)
• InChIKey: PZOUHEVXDACUAU-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
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 N-(3-ethoxypropyl)-5-[(2-ethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of N-(3-ethoxypropyl)-5-[(2-ethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 42662088) is N-(3-ethoxypropyl)-5-[(2-ethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for N-(3-ethoxypropyl)-5-[(2-ethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is CCOCCCNC(=O)c1cc(NC(=O)Nc2ccccc2CC)ccc1N1CCN(c2ccccc2OC)CC1.

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

The InChIKey is PZOUHEVXDACUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-4-24-11-6-7-12-27(24)35-32(39)34-25-15-16-28(26(23-25)31(38)33-17-10-22-41-5-2)36-18-20-37(21-19-36)29-13-8-9-14-30(29)40-3/h6-9,11-16,23H,4-5,10,17-22H2,1-3H3,(H,33,38)(H2,34,35,39).

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

N-(3-ethoxypropyl)-5-[(2-ethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 559.71 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethoxypropyl)-5-[(2-ethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42662088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).