5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one

C13H18N4O — CID 79725031

IUPAC5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one
SMILESNC1CCC(Nc2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H18N4O/c14-8-1-3-9(4-2-8)15-10-5-6-11-12(7-10)17-13(18)16-11/h5-9,15H,1-4,14H2,(H2,16,17,18)
InChIKeyJXYCLBWIFYUZMN-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.54
Rot. Bonds2

About 5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one

5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 79725031) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID79725031
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one
SMILESNC1CCC(Nc2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H18N4O/c14-8-1-3-9(4-2-8)15-10-5-6-11-12(7-10)17-13(18)16-11/h5-9,15H,1-4,14H2,(H2,16,17,18)
InChIKeyJXYCLBWIFYUZMN-UHFFFAOYSA-N
XLogP1.54
TPSA86.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one (CID 79725031) is 5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one is NC1CCC(Nc2ccc3[nH]c(=O)[nH]c3c2)CC1.
What is the InChIKey of 5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is JXYCLBWIFYUZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-8-1-3-9(4-2-8)15-10-5-6-11-12(7-10)17-13(18)16-11/h5-9,15H,1-4,14H2,(H2,16,17,18).
What are the key properties of 5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one?
5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 246.31 g/mol, XLogP of 1.54, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminocyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 79725031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).