3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

C25H32N4O3 — CID 42594946

About 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 42594946) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• PubChem CID: 42594946
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• SMILES: COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3nc4ccccc4[nH]3)C2)c(OC)c1
• InChI: InChI=1S/C25H32N4O3/c1-31-20-11-10-19(23(14-20)32-2)15-26-25(30)12-9-18-6-5-13-29(16-18)17-24-27-21-7-3-4-8-22(21)28-24/h3-4,7-8,10-11,14,18H,5-6,9,12-13,15-17H2,1-2H3,(H,26,30)(H,27,28)/t18-/m0/s1
• InChIKey: LTVBMPZFDKRNJM-SFHVURJKSA-N
• XLogP: 3.89
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?

The IUPAC name of 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide (CID 42594946) is 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide.

What is the SMILES notation for 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?

The canonical SMILES for 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3nc4ccccc4[nH]3)C2)c(OC)c1.

What is the InChIKey of 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?

The InChIKey is LTVBMPZFDKRNJM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-31-20-11-10-19(23(14-20)32-2)15-26-25(30)12-9-18-6-5-13-29(16-18)17-24-27-21-7-3-4-8-22(21)28-24/h3-4,7-8,10-11,14,18H,5-6,9,12-13,15-17H2,1-2H3,(H,26,30)(H,27,28)/t18-/m0/s1.

What are the key properties of 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?

3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 436.56 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 42594946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).