ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate

C16H25N3O2 — CID 70410106

IUPACethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate
SMILESCCOC(=O)CCCCCN1c2cnccc2NC1(C)C
InChIInChI=1S/C16H25N3O2/c1-4-21-15(20)8-6-5-7-11-19-14-12-17-10-9-13(14)18-16(19,2)3/h9-10,12,18H,4-8,11H2,1-3H3
InChIKeyBQJJQXACUSMYPO-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.17
Rot. Bonds7

About ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate

ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate (PubChem CID 70410106) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate
PubChem CID70410106
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate
SMILESCCOC(=O)CCCCCN1c2cnccc2NC1(C)C
InChIInChI=1S/C16H25N3O2/c1-4-21-15(20)8-6-5-7-11-19-14-12-17-10-9-13(14)18-16(19,2)3/h9-10,12,18H,4-8,11H2,1-3H3
InChIKeyBQJJQXACUSMYPO-UHFFFAOYSA-N
XLogP3.17
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate?
The IUPAC name of ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate (CID 70410106) is ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate.
What is the SMILES notation for ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate?
The canonical SMILES for ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate is CCOC(=O)CCCCCN1c2cnccc2NC1(C)C.
What is the InChIKey of ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate?
The InChIKey is BQJJQXACUSMYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-21-15(20)8-6-5-7-11-19-14-12-17-10-9-13(14)18-16(19,2)3/h9-10,12,18H,4-8,11H2,1-3H3.
What are the key properties of ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate?
ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate has a molecular weight of 291.40 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate is sourced from PubChem (CID 70410106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).