N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C26H33BrN2O2 — CID 100632468

About N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100632468) has the molecular formula C26H33BrN2O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 100632468
• Molecular Formula: C26H33BrN2O2
• Molecular Weight: 485.47 g/mol
• Exact Mass: 484.17
• IUPAC Name: N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CCCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C26H33BrN2O2/c1-2-10-25(30)29(19-21-13-9-14-22(27)17-21)24(18-20-11-5-3-6-12-20)26(31)28-23-15-7-4-8-16-23/h3,5-6,9,11-14,17,23-24H,2,4,7-8,10,15-16,18-19H2,1H3,(H,28,31)/t24-/m1/s1
• InChIKey: XMKJOAJVHCDBRR-XMMPIXPASA-N
• XLogP: 5.64
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100632468) is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CCCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1.

What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is XMKJOAJVHCDBRR-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33BrN2O2/c1-2-10-25(30)29(19-21-13-9-14-22(27)17-21)24(18-20-11-5-3-6-12-20)26(31)28-23-15-7-4-8-16-23/h3,5-6,9,11-14,17,23-24H,2,4,7-8,10,15-16,18-19H2,1H3,(H,28,31)/t24-/m1/s1.

What are the key properties of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 485.47 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100632468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).