5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride

C13H17ClN4O — CID 154591714

IUPAC5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2ccc(N3CC4CCC(C3)N4)cc2[nH]1
InChIInChI=1S/C13H16N4O.ClH/c18-13-15-11-4-3-10(5-12(11)16-13)17-6-8-1-2-9(7-17)14-8;/h3-5,8-9,14H,1-2,6-7H2,(H2,15,16,18);1H
InChIKeyAMYKDWXTQSCVEW-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.22
Rot. Bonds1

About 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride

5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride (PubChem CID 154591714) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride
PubChem CID154591714
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2ccc(N3CC4CCC(C3)N4)cc2[nH]1
InChIInChI=1S/C13H16N4O.ClH/c18-13-15-11-4-3-10(5-12(11)16-13)17-6-8-1-2-9(7-17)14-8;/h3-5,8-9,14H,1-2,6-7H2,(H2,15,16,18);1H
InChIKeyAMYKDWXTQSCVEW-UHFFFAOYSA-N
XLogP1.22
TPSA63.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride (CID 154591714) is 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride is Cl.O=c1[nH]c2ccc(N3CC4CCC(C3)N4)cc2[nH]1.
What is the InChIKey of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The InChIKey is AMYKDWXTQSCVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O.ClH/c18-13-15-11-4-3-10(5-12(11)16-13)17-6-8-1-2-9(7-17)14-8;/h3-5,8-9,14H,1-2,6-7H2,(H2,15,16,18);1H.
What are the key properties of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride?
5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride has a molecular weight of 280.76 g/mol, XLogP of 1.22, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 154591714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).