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

C25H39N5O — CID 124822047

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

(4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (PubChem CID 124822047) has the molecular formula C25H39N5O and a molecular weight of 425.62 g/mol. Its IUPAC name is (4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: (4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• PubChem CID: 124822047
• Molecular Formula: C25H39N5O
• Molecular Weight: 425.62 g/mol
• Exact Mass: 425.32
• IUPAC Name: (4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
• SMILES: CCCCN1CCN(C(=O)[C@H]2CCCN(Cc3nc4ccccc4n3C(C)C)C2)CC1
• InChI: InChI=1S/C25H39N5O/c1-4-5-12-27-14-16-29(17-15-27)25(31)21-9-8-13-28(18-21)19-24-26-22-10-6-7-11-23(22)30(24)20(2)3/h6-7,10-11,20-21H,4-5,8-9,12-19H2,1-3H3/t21-/m0/s1
• InChIKey: NVEZUHGXWOJQPR-NRFANRHFSA-N
• XLogP: 3.77
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (CID 124822047) is (4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

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

The canonical SMILES for (4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is CCCCN1CCN(C(=O)[C@H]2CCCN(Cc3nc4ccccc4n3C(C)C)C2)CC1.

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

The InChIKey is NVEZUHGXWOJQPR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H39N5O/c1-4-5-12-27-14-16-29(17-15-27)25(31)21-9-8-13-28(18-21)19-24-26-22-10-6-7-11-23(22)30(24)20(2)3/h6-7,10-11,20-21H,4-5,8-9,12-19H2,1-3H3/t21-/m0/s1.

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

(4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 425.62 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124822047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).