3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea

C24H31N5O — CID 3615223

IUPAC3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea
SMILESCc1cc2nc(CCN(Cc3cccnc3)C(=O)NC3CCCCC3)[nH]c2cc1C
InChIInChI=1S/C24H31N5O/c1-17-13-21-22(14-18(17)2)28-23(27-21)10-12-29(16-19-7-6-11-25-15-19)24(30)26-20-8-4-3-5-9-20/h6-7,11,13-15,20H,3-5,8-10,12,16H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyVIGUWLWFWWUWIS-UHFFFAOYSA-N
MW405.55 g/mol
LogP4.66
Rot. Bonds6

About 3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea

3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 3615223) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea
PubChem CID3615223
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea
SMILESCc1cc2nc(CCN(Cc3cccnc3)C(=O)NC3CCCCC3)[nH]c2cc1C
InChIInChI=1S/C24H31N5O/c1-17-13-21-22(14-18(17)2)28-23(27-21)10-12-29(16-19-7-6-11-25-15-19)24(30)26-20-8-4-3-5-9-20/h6-7,11,13-15,20H,3-5,8-10,12,16H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyVIGUWLWFWWUWIS-UHFFFAOYSA-N
XLogP4.66
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea (CID 3615223) is 3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea is Cc1cc2nc(CCN(Cc3cccnc3)C(=O)NC3CCCCC3)[nH]c2cc1C.
What is the InChIKey of 3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea?
The InChIKey is VIGUWLWFWWUWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-17-13-21-22(14-18(17)2)28-23(27-21)10-12-29(16-19-7-6-11-25-15-19)24(30)26-20-8-4-3-5-9-20/h6-7,11,13-15,20H,3-5,8-10,12,16H2,1-2H3,(H,26,30)(H,27,28).
What are the key properties of 3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea?
3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 405.55 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 3615223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).