1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine

C25H31ClN6O2 — CID 6557785

About 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine

1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine (PubChem CID 6557785) has the molecular formula C25H31ClN6O2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine.

Molecular Properties

• Compound Name: 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine
• PubChem CID: 6557785
• Molecular Formula: C25H31ClN6O2
• Molecular Weight: 483.02 g/mol
• Exact Mass: 482.22
• IUPAC Name: 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine
• SMILES: Cc1ccc(Cl)cc1N1CCN([C@@H](CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C25H31ClN6O2/c1-17(2)12-22(31-10-8-30(9-11-31)21-14-20(26)6-4-18(21)3)25-27-28-29-32(25)15-19-5-7-23-24(13-19)34-16-33-23/h4-7,13-14,17,22H,8-12,15-16H2,1-3H3/t22-/m0/s1
• InChIKey: ZTPGTLLIMABFAH-QFIPXVFZSA-N
• XLogP: 4.32
• TPSA: 68.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.02
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine?

The IUPAC name of 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine (CID 6557785) is 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine.

What is the SMILES notation for 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine?

The canonical SMILES for 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine is Cc1ccc(Cl)cc1N1CCN([C@@H](CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine?

The InChIKey is ZTPGTLLIMABFAH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31ClN6O2/c1-17(2)12-22(31-10-8-30(9-11-31)21-14-20(26)6-4-18(21)3)25-27-28-29-32(25)15-19-5-7-23-24(13-19)34-16-33-23/h4-7,13-14,17,22H,8-12,15-16H2,1-3H3/t22-/m0/s1.

What are the key properties of 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine?

1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine has a molecular weight of 483.02 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine is sourced from PubChem (CID 6557785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).