5-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide

C31H37BrN6O4 — CID 42660036

About 5-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide

5-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 42660036) has the molecular formula C31H37BrN6O4 and a molecular weight of 637.58 g/mol. Its IUPAC name is 5-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 42660036
• Molecular Formula: C31H37BrN6O4
• Molecular Weight: 637.58 g/mol
• Exact Mass: 636.21
• IUPAC Name: 5-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc(Br)c3)cc2C(=O)NCCN2CCOCC2)CC1
• InChI: InChI=1S/C31H37BrN6O4/c1-41-29-8-3-2-7-28(29)38-15-13-37(14-16-38)27-10-9-25(35-31(40)34-24-6-4-5-23(32)21-24)22-26(27)30(39)33-11-12-36-17-19-42-20-18-36/h2-10,21-22H,11-20H2,1H3,(H,33,39)(H2,34,35,40)
• InChIKey: FHDPMGHUMGBYEK-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.58
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 5-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 42660036) is 5-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for 5-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc(Br)c3)cc2C(=O)NCCN2CCOCC2)CC1.

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

The InChIKey is FHDPMGHUMGBYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN6O4/c1-41-29-8-3-2-7-28(29)38-15-13-37(14-16-38)27-10-9-25(35-31(40)34-24-6-4-5-23(32)21-24)22-26(27)30(39)33-11-12-36-17-19-42-20-18-36/h2-10,21-22H,11-20H2,1H3,(H,33,39)(H2,34,35,40).

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

5-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 637.58 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 42660036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).