6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one

C20H26N4O — CID 141196676

IUPAC6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C)(C)c1ccc2c(c1)[nH]c(=O)n2C1CCN(c2cc[nH]c2)CC1
InChIInChI=1S/C20H26N4O/c1-20(2,3)14-4-5-18-17(12-14)22-19(25)24(18)15-7-10-23(11-8-15)16-6-9-21-13-16/h4-6,9,12-13,15,21H,7-8,10-11H2,1-3H3,(H,22,25)
InChIKeyCLDGJNMDYVCBTC-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.80
Rot. Bonds2

About 6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one

6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 141196676) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID141196676
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C)(C)c1ccc2c(c1)[nH]c(=O)n2C1CCN(c2cc[nH]c2)CC1
InChIInChI=1S/C20H26N4O/c1-20(2,3)14-4-5-18-17(12-14)22-19(25)24(18)15-7-10-23(11-8-15)16-6-9-21-13-16/h4-6,9,12-13,15,21H,7-8,10-11H2,1-3H3,(H,22,25)
InChIKeyCLDGJNMDYVCBTC-UHFFFAOYSA-N
XLogP3.80
TPSA56.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 141196676) is 6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one is CC(C)(C)c1ccc2c(c1)[nH]c(=O)n2C1CCN(c2cc[nH]c2)CC1.
What is the InChIKey of 6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CLDGJNMDYVCBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-20(2,3)14-4-5-18-17(12-14)22-19(25)24(18)15-7-10-23(11-8-15)16-6-9-21-13-16/h4-6,9,12-13,15,21H,7-8,10-11H2,1-3H3,(H,22,25).
What are the key properties of 6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 338.46 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[1-(1H-pyrrol-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 141196676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).