tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate

C26H34N4O2 — CID 97166947

About tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate

tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate (PubChem CID 97166947) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
• PubChem CID: 97166947
• Molecular Formula: C26H34N4O2
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.27
• IUPAC Name: tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
• SMILES: Cc1ccc(Cn2c(N3CCC[C@H](N(C)C(=O)OC(C)(C)C)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C26H34N4O2/c1-19-12-14-20(15-13-19)17-30-23-11-7-6-10-22(23)27-24(30)29-16-8-9-21(18-29)28(5)25(31)32-26(2,3)4/h6-7,10-15,21H,8-9,16-18H2,1-5H3/t21-/m0/s1
• InChIKey: FOOVIAMMQUEDHF-NRFANRHFSA-N
• XLogP: 5.23
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate (CID 97166947) is tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate is Cc1ccc(Cn2c(N3CCC[C@H](N(C)C(=O)OC(C)(C)C)C3)nc3ccccc32)cc1.

What is the InChIKey of tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate?

The InChIKey is FOOVIAMMQUEDHF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-19-12-14-20(15-13-19)17-30-23-11-7-6-10-22(23)27-24(30)29-16-8-9-21(18-29)28(5)25(31)32-26(2,3)4/h6-7,10-15,21H,8-9,16-18H2,1-5H3/t21-/m0/s1.

What are the key properties of tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate?

tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate has a molecular weight of 434.58 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 97166947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).