5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one

C18H26BrN3O2 — CID 143429956

IUPAC5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCC(CCCO)N1CCC(n2c(=O)[nH]c3ccc(Br)cc32)CC1
InChIInChI=1S/C18H26BrN3O2/c1-2-14(4-3-11-23)21-9-7-15(8-10-21)22-17-12-13(19)5-6-16(17)20-18(22)24/h5-6,12,14-15,23H,2-4,7-11H2,1H3,(H,20,24)
InChIKeyJWCHMKMNTLVWQZ-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.28
Rot. Bonds6

About 5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one

5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 143429956) has the molecular formula C18H26BrN3O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID143429956
Molecular FormulaC18H26BrN3O2
Molecular Weight396.33 g/mol
Exact Mass395.12
IUPAC Name5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCC(CCCO)N1CCC(n2c(=O)[nH]c3ccc(Br)cc32)CC1
InChIInChI=1S/C18H26BrN3O2/c1-2-14(4-3-11-23)21-9-7-15(8-10-21)22-17-12-13(19)5-6-16(17)20-18(22)24/h5-6,12,14-15,23H,2-4,7-11H2,1H3,(H,20,24)
InChIKeyJWCHMKMNTLVWQZ-UHFFFAOYSA-N
XLogP3.28
TPSA61.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 143429956) is 5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one is CCC(CCCO)N1CCC(n2c(=O)[nH]c3ccc(Br)cc32)CC1.
What is the InChIKey of 5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is JWCHMKMNTLVWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2/c1-2-14(4-3-11-23)21-9-7-15(8-10-21)22-17-12-13(19)5-6-16(17)20-18(22)24/h5-6,12,14-15,23H,2-4,7-11H2,1H3,(H,20,24).
What are the key properties of 5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 396.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-(6-hydroxyhexan-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 143429956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).