3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid

C38H45N5O3 — CID 67178157

About 3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid

3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid (PubChem CID 67178157) has the molecular formula C38H45N5O3 and a molecular weight of 619.81 g/mol. Its IUPAC name is 3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid
• PubChem CID: 67178157
• Molecular Formula: C38H45N5O3
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.35
• IUPAC Name: 3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid
• SMILES: CN1CCC(n2c(=O)[nH]c3ccccc32)C(CCCN(Cc2ccccc2)Cc2cccnc2)C1.Cc1ccc(C(=O)O)c(C)c1
• InChI: InChI=1S/C29H35N5O.C9H10O2/c1-32-18-15-27(34-28-14-6-5-13-26(28)31-29(34)35)25(22-32)12-8-17-33(20-23-9-3-2-4-10-23)21-24-11-7-16-30-19-24;1-6-3-4-8(9(10)11)7(2)5-6/h2-7,9-11,13-14,16,19,25,27H,8,12,15,17-18,20-22H2,1H3,(H,31,35);3-5H,1-2H3,(H,10,11)
• InChIKey: XGAQPRVKXXCMOS-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid?

The IUPAC name of 3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid (CID 67178157) is 3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid.

What is the SMILES notation for 3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid?

The canonical SMILES for 3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid is CN1CCC(n2c(=O)[nH]c3ccccc32)C(CCCN(Cc2ccccc2)Cc2cccnc2)C1.Cc1ccc(C(=O)O)c(C)c1.

What is the InChIKey of 3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid?

The InChIKey is XGAQPRVKXXCMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O.C9H10O2/c1-32-18-15-27(34-28-14-6-5-13-26(28)31-29(34)35)25(22-32)12-8-17-33(20-23-9-3-2-4-10-23)21-24-11-7-16-30-19-24;1-6-3-4-8(9(10)11)7(2)5-6/h2-7,9-11,13-14,16,19,25,27H,8,12,15,17-18,20-22H2,1H3,(H,31,35);3-5H,1-2H3,(H,10,11).

What are the key properties of 3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid?

3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid has a molecular weight of 619.81 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-1-methylpiperidin-4-yl]-1H-benzimidazol-2-one;2,4-dimethylbenzoic acid is sourced from PubChem (CID 67178157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).