2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone

C20H30N6O2 — CID 156607216

About 2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone

2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 156607216) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone
• PubChem CID: 156607216
• Molecular Formula: C20H30N6O2
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24
• IUPAC Name: 2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone
• SMILES: CN1CCCN(CC2CC(CO)CN(C(=O)c3ccc4n[nH]nc4c3)C2)CC1
• InChI: InChI=1S/C20H30N6O2/c1-24-5-2-6-25(8-7-24)11-15-9-16(14-27)13-26(12-15)20(28)17-3-4-18-19(10-17)22-23-21-18/h3-4,10,15-16,27H,2,5-9,11-14H2,1H3,(H,21,22,23)
• InChIKey: CRTINRLWWAZQER-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 88.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone?

The IUPAC name of 2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone (CID 156607216) is 2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone.

What is the SMILES notation for 2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone?

The canonical SMILES for 2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone is CN1CCCN(CC2CC(CO)CN(C(=O)c3ccc4n[nH]nc4c3)C2)CC1.

What is the InChIKey of 2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone?

The InChIKey is CRTINRLWWAZQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-24-5-2-6-25(8-7-24)11-15-9-16(14-27)13-26(12-15)20(28)17-3-4-18-19(10-17)22-23-21-18/h3-4,10,15-16,27H,2,5-9,11-14H2,1H3,(H,21,22,23).

What are the key properties of 2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone?

2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 386.50 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 156607216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).