2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine

C16H23ClN4 — CID 79277491

IUPAC2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(C(C)Cl)n2CC1CCN(C)CC1
InChIInChI=1S/C16H23ClN4/c1-11-4-7-18-16-14(11)19-15(12(2)17)21(16)10-13-5-8-20(3)9-6-13/h4,7,12-13H,5-6,8-10H2,1-3H3
InChIKeyJUPZEDGXVBKPHR-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.38
Rot. Bonds3

About 2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine

2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine (PubChem CID 79277491) has the molecular formula C16H23ClN4 and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine
PubChem CID79277491
Molecular FormulaC16H23ClN4
Molecular Weight306.84 g/mol
Exact Mass306.16
IUPAC Name2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(C(C)Cl)n2CC1CCN(C)CC1
InChIInChI=1S/C16H23ClN4/c1-11-4-7-18-16-14(11)19-15(12(2)17)21(16)10-13-5-8-20(3)9-6-13/h4,7,12-13H,5-6,8-10H2,1-3H3
InChIKeyJUPZEDGXVBKPHR-UHFFFAOYSA-N
XLogP3.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.38
H-Bond Donors ≤ 50
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 2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine (CID 79277491) is 2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine is Cc1ccnc2c1nc(C(C)Cl)n2CC1CCN(C)CC1.
What is the InChIKey of 2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine?
The InChIKey is JUPZEDGXVBKPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4/c1-11-4-7-18-16-14(11)19-15(12(2)17)21(16)10-13-5-8-20(3)9-6-13/h4,7,12-13H,5-6,8-10H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine?
2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine has a molecular weight of 306.84 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-7-methyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 79277491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).