ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one

C29H45N5O3 — CID 142839947

About ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one

ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one (PubChem CID 142839947) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

• Compound Name: ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one
• PubChem CID: 142839947
• Molecular Formula: C29H45N5O3
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.35
• IUPAC Name: ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one
• SMILES: CC.CC.CCO.Cn1c(=O)n(C2CCN(C(=O)C3CN(Cc4ccncc4)C3)CC2)c2ccccc21
• InChI: InChI=1S/C23H27N5O2.C2H6O.2C2H6/c1-25-20-4-2-3-5-21(20)28(23(25)30)19-8-12-27(13-9-19)22(29)18-15-26(16-18)14-17-6-10-24-11-7-17;1-2-3;2*1-2/h2-7,10-11,18-19H,8-9,12-16H2,1H3;3H,2H2,1H3;2*1-2H3
• InChIKey: BVVVGTMWIXVFRS-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one?

The IUPAC name of ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one (CID 142839947) is ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one.

What is the SMILES notation for ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one?

The canonical SMILES for ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one is CC.CC.CCO.Cn1c(=O)n(C2CCN(C(=O)C3CN(Cc4ccncc4)C3)CC2)c2ccccc21.

What is the InChIKey of ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one?

The InChIKey is BVVVGTMWIXVFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.C2H6O.2C2H6/c1-25-20-4-2-3-5-21(20)28(23(25)30)19-8-12-27(13-9-19)22(29)18-15-26(16-18)14-17-6-10-24-11-7-17;1-2-3;2*1-2/h2-7,10-11,18-19H,8-9,12-16H2,1H3;3H,2H2,1H3;2*1-2H3.

What are the key properties of ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one?

ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one has a molecular weight of 511.71 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 142839947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).