5-[(2-bromophenyl)carbamoylamino]-N-[(2S)-butan-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C29H34BrN5O3 — CID 1065353

About 5-[(2-bromophenyl)carbamoylamino]-N-[(2S)-butan-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

5-[(2-bromophenyl)carbamoylamino]-N-[(2S)-butan-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 1065353) has the molecular formula C29H34BrN5O3 and a molecular weight of 580.53 g/mol. Its IUPAC name is 5-[(2-bromophenyl)carbamoylamino]-N-[(2S)-butan-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-[(2-bromophenyl)carbamoylamino]-N-[(2S)-butan-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 1065353
• Molecular Formula: C29H34BrN5O3
• Molecular Weight: 580.53 g/mol
• Exact Mass: 579.18
• IUPAC Name: 5-[(2-bromophenyl)carbamoylamino]-N-[(2S)-butan-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: CC[C@H](C)NC(=O)c1cc(NC(=O)Nc2ccccc2Br)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C29H34BrN5O3/c1-4-20(2)31-28(36)22-19-21(32-29(37)33-24-10-6-5-9-23(24)30)13-14-25(22)34-15-17-35(18-16-34)26-11-7-8-12-27(26)38-3/h5-14,19-20H,4,15-18H2,1-3H3,(H,31,36)(H2,32,33,37)/t20-/m0/s1
• InChIKey: BHPGTMONWXNSAM-FQEVSTJZSA-N
• XLogP: 5.96
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
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-bromophenyl)carbamoylamino]-N-[(2S)-butan-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-[(2-bromophenyl)carbamoylamino]-N-[(2S)-butan-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 1065353) is 5-[(2-bromophenyl)carbamoylamino]-N-[(2S)-butan-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for 5-[(2-bromophenyl)carbamoylamino]-N-[(2S)-butan-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is CC[C@H](C)NC(=O)c1cc(NC(=O)Nc2ccccc2Br)ccc1N1CCN(c2ccccc2OC)CC1.

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

The InChIKey is BHPGTMONWXNSAM-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H34BrN5O3/c1-4-20(2)31-28(36)22-19-21(32-29(37)33-24-10-6-5-9-23(24)30)13-14-25(22)34-15-17-35(18-16-34)26-11-7-8-12-27(26)38-3/h5-14,19-20H,4,15-18H2,1-3H3,(H,31,36)(H2,32,33,37)/t20-/m0/s1.

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

5-[(2-bromophenyl)carbamoylamino]-N-[(2S)-butan-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 580.53 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-bromophenyl)carbamoylamino]-N-[(2S)-butan-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 1065353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).