5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C31H39N5O3 — CID 42661861

About 5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 42661861) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 42661861
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: 5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: CCN(CC)C(=O)c1cc(NC(=O)Nc2c(C)cccc2C)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C31H39N5O3/c1-6-34(7-2)30(37)25-21-24(32-31(38)33-29-22(3)11-10-12-23(29)4)15-16-26(25)35-17-19-36(20-18-35)27-13-8-9-14-28(27)39-5/h8-16,21H,6-7,17-20H2,1-5H3,(H2,32,33,38)
• InChIKey: UYBKDDMKZFNKMX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 42661861) is 5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for 5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for 5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is CCN(CC)C(=O)c1cc(NC(=O)Nc2c(C)cccc2C)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of 5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is UYBKDDMKZFNKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-6-34(7-2)30(37)25-21-24(32-31(38)33-29-22(3)11-10-12-23(29)4)15-16-26(25)35-17-19-36(20-18-35)27-13-8-9-14-28(27)39-5/h8-16,21H,6-7,17-20H2,1-5H3,(H2,32,33,38).

What are the key properties of 5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 529.69 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42661861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).