[4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

C29H39N5O — CID 124821934

About [4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

[4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (PubChem CID 124821934) has the molecular formula C29H39N5O and a molecular weight of 473.67 g/mol. Its IUPAC name is [4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• PubChem CID: 124821934
• Molecular Formula: C29H39N5O
• Molecular Weight: 473.67 g/mol
• Exact Mass: 473.32
• IUPAC Name: [4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• SMILES: CCc1ccccc1N1CCN(C(=O)[C@H]2CCCN(Cc3nc4ccccc4n3C(C)C)C2)CC1
• InChI: InChI=1S/C29H39N5O/c1-4-23-10-5-7-13-26(23)32-16-18-33(19-17-32)29(35)24-11-9-15-31(20-24)21-28-30-25-12-6-8-14-27(25)34(28)22(2)3/h5-8,10,12-14,22,24H,4,9,11,15-21H2,1-3H3/t24-/m0/s1
• InChIKey: NFQSQMGKUXEMMV-DEOSSOPVSA-N
• XLogP: 4.74
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The IUPAC name of [4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (CID 124821934) is [4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

What is the SMILES notation for [4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The canonical SMILES for [4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is CCc1ccccc1N1CCN(C(=O)[C@H]2CCCN(Cc3nc4ccccc4n3C(C)C)C2)CC1.

What is the InChIKey of [4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The InChIKey is NFQSQMGKUXEMMV-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H39N5O/c1-4-23-10-5-7-13-26(23)32-16-18-33(19-17-32)29(35)24-11-9-15-31(20-24)21-28-30-25-12-6-8-14-27(25)34(28)22(2)3/h5-8,10,12-14,22,24H,4,9,11,15-21H2,1-3H3/t24-/m0/s1.

What are the key properties of [4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

[4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 473.67 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124821934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).