2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine

C15H21N5O — CID 122081852

IUPAC2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
SMILESN/C(=N\CC1CCCO1)NCCc1c[nH]c2ncccc12
InChIInChI=1S/C15H21N5O/c16-15(20-10-12-3-2-8-21-12)18-7-5-11-9-19-14-13(11)4-1-6-17-14/h1,4,6,9,12H,2-3,5,7-8,10H2,(H,17,19)(H3,16,18,20)
InChIKeyWDSOSIJMLFFGDI-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.19
Rot. Bonds5

About 2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine

2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine (PubChem CID 122081852) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
PubChem CID122081852
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
SMILESN/C(=N\CC1CCCO1)NCCc1c[nH]c2ncccc12
InChIInChI=1S/C15H21N5O/c16-15(20-10-12-3-2-8-21-12)18-7-5-11-9-19-14-13(11)4-1-6-17-14/h1,4,6,9,12H,2-3,5,7-8,10H2,(H,17,19)(H3,16,18,20)
InChIKeyWDSOSIJMLFFGDI-UHFFFAOYSA-N
XLogP1.19
TPSA88.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine (CID 122081852) is 2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine is N/C(=N\CC1CCCO1)NCCc1c[nH]c2ncccc12.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine?
The InChIKey is WDSOSIJMLFFGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c16-15(20-10-12-3-2-8-21-12)18-7-5-11-9-19-14-13(11)4-1-6-17-14/h1,4,6,9,12H,2-3,5,7-8,10H2,(H,17,19)(H3,16,18,20).
What are the key properties of 2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine?
2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine has a molecular weight of 287.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 122081852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).