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

C21H31N5O — CID 124913693

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

[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 124913693) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
• PubChem CID: 124913693
• Molecular Formula: C21H31N5O
• Molecular Weight: 369.51 g/mol
• Exact Mass: 369.25
• IUPAC Name: [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
• SMILES: CCn1c(CN2CCC[C@H](C(=O)N3CCN[C@@H](C)C3)C2)nc2ccccc21
• InChI: InChI=1S/C21H31N5O/c1-3-26-19-9-5-4-8-18(19)23-20(26)15-24-11-6-7-17(14-24)21(27)25-12-10-22-16(2)13-25/h4-5,8-9,16-17,22H,3,6-7,10-15H2,1-2H3/t16-,17-/m0/s1
• InChIKey: JPOIRTQITQUKTJ-IRXDYDNUSA-N
• XLogP: 2.09
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.51
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (CID 124913693) is [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.

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

The canonical SMILES for [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is CCn1c(CN2CCC[C@H](C(=O)N3CCN[C@@H](C)C3)C2)nc2ccccc21.

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

The InChIKey is JPOIRTQITQUKTJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31N5O/c1-3-26-19-9-5-4-8-18(19)23-20(26)15-24-11-6-7-17(14-24)21(27)25-12-10-22-16(2)13-25/h4-5,8-9,16-17,22H,3,6-7,10-15H2,1-2H3/t16-,17-/m0/s1.

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

[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 369.51 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 124913693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).