5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one

C13H17BrN4O — CID 79708425

IUPAC5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(NCC3CCNCC3)cc2[nH]1
InChIInChI=1S/C13H17BrN4O/c14-9-5-11-12(18-13(19)17-11)6-10(9)16-7-8-1-3-15-4-2-8/h5-6,8,15-16H,1-4,7H2,(H2,17,18,19)
InChIKeyCLNQFEVWMAUMGF-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.03
Rot. Bonds3

About 5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one

5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one (PubChem CID 79708425) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one
PubChem CID79708425
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(NCC3CCNCC3)cc2[nH]1
InChIInChI=1S/C13H17BrN4O/c14-9-5-11-12(18-13(19)17-11)6-10(9)16-7-8-1-3-15-4-2-8/h5-6,8,15-16H,1-4,7H2,(H2,17,18,19)
InChIKeyCLNQFEVWMAUMGF-UHFFFAOYSA-N
XLogP2.03
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one (CID 79708425) is 5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(NCC3CCNCC3)cc2[nH]1.
What is the InChIKey of 5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is CLNQFEVWMAUMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c14-9-5-11-12(18-13(19)17-11)6-10(9)16-7-8-1-3-15-4-2-8/h5-6,8,15-16H,1-4,7H2,(H2,17,18,19).
What are the key properties of 5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 325.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 79708425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).