3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide

C14H19ClN4O — CID 106097658

IUPAC3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide
SMILESCc1ccnc2c1nc(C(C)Cl)n2C(C)(C)CC(N)=O
InChIInChI=1S/C14H19ClN4O/c1-8-5-6-17-13-11(8)18-12(9(2)15)19(13)14(3,4)7-10(16)20/h5-6,9H,7H2,1-4H3,(H2,16,20)
InChIKeyVEGYCTBLIBTKMU-UHFFFAOYSA-N
MW294.79 g/mol
LogP2.65
Rot. Bonds4

About 3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide

3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide (PubChem CID 106097658) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide
PubChem CID106097658
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide
SMILESCc1ccnc2c1nc(C(C)Cl)n2C(C)(C)CC(N)=O
InChIInChI=1S/C14H19ClN4O/c1-8-5-6-17-13-11(8)18-12(9(2)15)19(13)14(3,4)7-10(16)20/h5-6,9H,7H2,1-4H3,(H2,16,20)
InChIKeyVEGYCTBLIBTKMU-UHFFFAOYSA-N
XLogP2.65
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide?
The IUPAC name of 3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide (CID 106097658) is 3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide.
What is the SMILES notation for 3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide?
The canonical SMILES for 3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide is Cc1ccnc2c1nc(C(C)Cl)n2C(C)(C)CC(N)=O.
What is the InChIKey of 3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide?
The InChIKey is VEGYCTBLIBTKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-8-5-6-17-13-11(8)18-12(9(2)15)19(13)14(3,4)7-10(16)20/h5-6,9H,7H2,1-4H3,(H2,16,20).
What are the key properties of 3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide?
3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide has a molecular weight of 294.79 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 106097658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).