(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

C33H39N5O — CID 124831139

About (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (PubChem CID 124831139) has the molecular formula C33H39N5O and a molecular weight of 521.71 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• PubChem CID: 124831139
• Molecular Formula: C33H39N5O
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.32
• IUPAC Name: (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• SMILES: CCn1c(CN2CCC[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21
• InChI: InChI=1S/C33H39N5O/c1-2-38-30-18-10-9-17-29(30)34-31(38)25-35-19-11-16-28(24-35)33(39)37-22-20-36(21-23-37)32(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-10,12-15,17-18,28,32H,2,11,16,19-25H2,1H3/t28-/m0/s1
• InChIKey: MZKBTWWZHPSQAJ-NDEPHWFRSA-N
• XLogP: 5.20
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (CID 124831139) is (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is CCn1c(CN2CCC[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21.

What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

The InChIKey is MZKBTWWZHPSQAJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H39N5O/c1-2-38-30-18-10-9-17-29(30)34-31(38)25-35-19-11-16-28(24-35)33(39)37-22-20-36(21-23-37)32(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-10,12-15,17-18,28,32H,2,11,16,19-25H2,1H3/t28-/m0/s1.

What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?

(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 521.71 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124831139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).