3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one

C23H29N3O2 — CID 51245637

IUPAC3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29N3O2/c27-21(23-12-15-9-16(13-23)11-17(10-15)14-23)25-7-5-18(6-8-25)26-20-4-2-1-3-19(20)24-22(26)28/h1-4,15-18H,5-14H2,(H,24,28)
InChIKeyWRZSYXIYHWRLPQ-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.71
Rot. Bonds2

About 3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51245637) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51245637
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29N3O2/c27-21(23-12-15-9-16(13-23)11-17(10-15)14-23)25-7-5-18(6-8-25)26-20-4-2-1-3-19(20)24-22(26)28/h1-4,15-18H,5-14H2,(H,24,28)
InChIKeyWRZSYXIYHWRLPQ-UHFFFAOYSA-N
XLogP3.71
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 51245637) is 3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one is O=C(N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is WRZSYXIYHWRLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-21(23-12-15-9-16(13-23)11-17(10-15)14-23)25-7-5-18(6-8-25)26-20-4-2-1-3-19(20)24-22(26)28/h1-4,15-18H,5-14H2,(H,24,28).
What are the key properties of 3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 379.50 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51245637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).