tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C21H33IN6O2 — CID 109465869

IUPACtert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1cn2cccc(C)c2n1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H32N6O2.HI/c1-6-22-19(25-17-13-27(14-17)20(28)29-21(3,4)5)23-10-9-16-12-26-11-7-8-15(2)18(26)24-16;/h7-8,11-12,17H,6,9-10,13-14H2,1-5H3,(H2,22,23,25);1H
InChIKeyZPWLUGMTMPMEKP-UHFFFAOYSA-N
MW528.44 g/mol
LogP2.98
Rot. Bonds5

About tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109465869) has the molecular formula C21H33IN6O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109465869
Molecular FormulaC21H33IN6O2
Molecular Weight528.44 g/mol
Exact Mass528.17
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1cn2cccc(C)c2n1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H32N6O2.HI/c1-6-22-19(25-17-13-27(14-17)20(28)29-21(3,4)5)23-10-9-16-12-26-11-7-8-15(2)18(26)24-16;/h7-8,11-12,17H,6,9-10,13-14H2,1-5H3,(H2,22,23,25);1H
InChIKeyZPWLUGMTMPMEKP-UHFFFAOYSA-N
XLogP2.98
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109465869) is tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN/C(=N\CCc1cn2cccc(C)c2n1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is ZPWLUGMTMPMEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.HI/c1-6-22-19(25-17-13-27(14-17)20(28)29-21(3,4)5)23-10-9-16-12-26-11-7-8-15(2)18(26)24-16;/h7-8,11-12,17H,6,9-10,13-14H2,1-5H3,(H2,22,23,25);1H.
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109465869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).