5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one

C14H20BrN3O — CID 43741293

IUPAC5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCCC(C)Nc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C14H20BrN3O/c1-3-4-5-6-9(2)16-11-8-13-12(7-10(11)15)17-14(19)18-13/h7-9,16H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyQHAHGLRXTZNZQD-UHFFFAOYSA-N
MW326.24 g/mol
LogP4.00
Rot. Bonds6

About 5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one

5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one (PubChem CID 43741293) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
PubChem CID43741293
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCCC(C)Nc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C14H20BrN3O/c1-3-4-5-6-9(2)16-11-8-13-12(7-10(11)15)17-14(19)18-13/h7-9,16H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyQHAHGLRXTZNZQD-UHFFFAOYSA-N
XLogP4.00
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one (CID 43741293) is 5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one is CCCCCC(C)Nc1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QHAHGLRXTZNZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-3-4-5-6-9(2)16-11-8-13-12(7-10(11)15)17-14(19)18-13/h7-9,16H,3-6H2,1-2H3,(H2,17,18,19).
What are the key properties of 5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 326.24 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(heptan-2-ylamino)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 43741293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).