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

C30H37N5O4 — CID 42660053

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide (PubChem CID 42660053) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide.

Molecular Properties

• Compound Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide
• PubChem CID: 42660053
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide
• SMILES: COCCCNC(=O)c1cc(NC(=O)Nc2ccc(C)cc2)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C30H37N5O4/c1-22-9-11-23(12-10-22)32-30(37)33-24-13-14-26(25(21-24)29(36)31-15-6-20-38-2)34-16-18-35(19-17-34)27-7-4-5-8-28(27)39-3/h4-5,7-14,21H,6,15-20H2,1-3H3,(H,31,36)(H2,32,33,37)
• InChIKey: UCVNCRJBWIOKOS-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	4.74
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 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide?

The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide (CID 42660053) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide.

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

The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide is COCCCNC(=O)c1cc(NC(=O)Nc2ccc(C)cc2)ccc1N1CCN(c2ccccc2OC)CC1.

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

The InChIKey is UCVNCRJBWIOKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-22-9-11-23(12-10-22)32-30(37)33-24-13-14-26(25(21-24)29(36)31-15-6-20-38-2)34-16-18-35(19-17-34)27-7-4-5-8-28(27)39-3/h4-5,7-14,21H,6,15-20H2,1-3H3,(H,31,36)(H2,32,33,37).

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide has a molecular weight of 531.66 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide is sourced from PubChem (CID 42660053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).