5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one

C14H20BrN3O2 — CID 43741291

IUPAC5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one
SMILESCOC(C)(C)CC(C)Nc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C14H20BrN3O2/c1-8(7-14(2,3)20-4)16-10-6-12-11(5-9(10)15)17-13(19)18-12/h5-6,8,16H,7H2,1-4H3,(H2,17,18,19)
InChIKeyWKJDPPDRQAIKCJ-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.23
Rot. Bonds5

About 5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 43741291) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID43741291
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one
SMILESCOC(C)(C)CC(C)Nc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C14H20BrN3O2/c1-8(7-14(2,3)20-4)16-10-6-12-11(5-9(10)15)17-13(19)18-12/h5-6,8,16H,7H2,1-4H3,(H2,17,18,19)
InChIKeyWKJDPPDRQAIKCJ-UHFFFAOYSA-N
XLogP3.23
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one (CID 43741291) is 5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one is COC(C)(C)CC(C)Nc1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is WKJDPPDRQAIKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-8(7-14(2,3)20-4)16-10-6-12-11(5-9(10)15)17-13(19)18-12/h5-6,8,16H,7H2,1-4H3,(H2,17,18,19).
What are the key properties of 5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 342.24 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4-methoxy-4-methylpentan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 43741291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).