benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate

C21H23ClN4O2 — CID 71646548

IUPACbenzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1Cn1c(CCl)nc2cccnc21
InChIInChI=1S/C21H23ClN4O2/c22-13-19-24-18-10-6-11-23-20(18)26(19)14-17-9-4-5-12-25(17)21(27)28-15-16-7-2-1-3-8-16/h1-3,6-8,10-11,17H,4-5,9,12-15H2
InChIKeyAZKCEBOIAYAGGX-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.36
Rot. Bonds5

About benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate

benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 71646548) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID71646548
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Namebenzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1Cn1c(CCl)nc2cccnc21
InChIInChI=1S/C21H23ClN4O2/c22-13-19-24-18-10-6-11-23-20(18)26(19)14-17-9-4-5-12-25(17)21(27)28-15-16-7-2-1-3-8-16/h1-3,6-8,10-11,17H,4-5,9,12-15H2
InChIKeyAZKCEBOIAYAGGX-UHFFFAOYSA-N
XLogP4.36
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97166653
benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate
CID 97170831
benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 97166677
2-(chloromethyl)-3-[(1-methylpiperidin-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79294737
benzyl 3-[[2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 71649918
benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97168524
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97173405
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl 2-(pyridin-3-yloxymethyl)piperidine-1-carboxylate
CID 147274685
2-(chloromethyl)-3-(cyclopropylmethyl)imidazo[4,5-b]pyridine
CID 69065688
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97172663
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate (CID 71646548) is benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC1Cn1c(CCl)nc2cccnc21.
What is the InChIKey of benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is AZKCEBOIAYAGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c22-13-19-24-18-10-6-11-23-20(18)26(19)14-17-9-4-5-12-25(17)21(27)28-15-16-7-2-1-3-8-16/h1-3,6-8,10-11,17H,4-5,9,12-15H2.
What are the key properties of benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate?
benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 398.89 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71646548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).