2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol

C14H17N5O2 — CID 135090448

IUPAC2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
SMILESCc1ncc(CN(CCO)Cc2cccc3nonc23)[nH]1
InChIInChI=1S/C14H17N5O2/c1-10-15-7-12(16-10)9-19(5-6-20)8-11-3-2-4-13-14(11)18-21-17-13/h2-4,7,20H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyPDZLAENQEBHRJY-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.25
Rot. Bonds6

About 2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol

2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol (PubChem CID 135090448) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
PubChem CID135090448
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
SMILESCc1ncc(CN(CCO)Cc2cccc3nonc23)[nH]1
InChIInChI=1S/C14H17N5O2/c1-10-15-7-12(16-10)9-19(5-6-20)8-11-3-2-4-13-14(11)18-21-17-13/h2-4,7,20H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyPDZLAENQEBHRJY-UHFFFAOYSA-N
XLogP1.25
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol?
The IUPAC name of 2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol (CID 135090448) is 2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol.
What is the SMILES notation for 2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol?
The canonical SMILES for 2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol is Cc1ncc(CN(CCO)Cc2cccc3nonc23)[nH]1.
What is the InChIKey of 2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol?
The InChIKey is PDZLAENQEBHRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-10-15-7-12(16-10)9-19(5-6-20)8-11-3-2-4-13-14(11)18-21-17-13/h2-4,7,20H,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol?
2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol has a molecular weight of 287.32 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,1,3-benzoxadiazol-4-ylmethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol is sourced from PubChem (CID 135090448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).